CH3-CHI-CH2-CH3
	Iodine
	Nuclear Quadrupole Coupling Constants
		in 2-Iodobutane G
	G			A			G'
	Click on A, G' to view results for these conformers.
	Calculation of the iodine nqcc tensor in the G conformer of 2-iodobutane was made on molecular structures obtained by MP2/6-311+G(d,p) and MP2/6-311+G(3df,3pd) optimization.  These calculated nqcc's are compared with the experimental values of Arsenault et al. [1] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  Øz,CI (degrees) is the angle the z-principal axis makes with the CI bond axis.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of the average of the magnitudes of the experimental nqcc's).  RSD is the residual standard deviation of calibration of the B1LYP/6-311G(df,p) model for calculation of the efg's/nqcc's.
	Table 1.  127I nqcc's in G-2-Iodobutane (MHz).  Calculation was made on the following structures:  ropt (1) = MP2/6-311+G(d,p) optimization, and ropt (2) = MP2/6-311+G(3df,3pd) optimization.     Calc. (1) Calc. (2) Expt. [1]     Xaa - 1344.6 - 1315.9 - 1329.651(2) Xbb   587.3   577.4   582.497(14) Xcc   757.3   738.5   747.154(14) Xab   824.3   823.7   822.076(20) * Xac   446.3   455.8   456.84(5) * Xbc - 171.8 - 178.3   176.840(32) *   RMS 10.8 (1.22 %)   9.8 (1.11 %) RSD 15.2 (1.23 %) 15.2 (1.23 %)   Xxx   847.8   834.8   842.907(28) Xyy   892.2   886.6   888.384(20) Xzz - 1740.0 - 1721.4 - 1731.291(23) ETA 0.0255 0.0301 0.026268(20) Øz,CI 1.38 1.48
	* Absolute value, the product XabXacXbc is negative [1].
	Table 2.  G-2-Iodobutane   ropt (1) = MP2/6-311+G(d,p) optimization, and ropt (2) = MP2/6-311+G(3df,3pd) structure parameters (Å and degrees).     C  C,1,B1  H,1,B2,2,A1  H,1,B3,2,A2,3,D1,0  C,2,B4,1,A3,3,D2,0  I,2,B5,1,A4,5,D3,0  H,2,B6,1,A5,5,D4,0  C,5,B7,2,A6,1,D5,0  H,5,B8,2,A7,1,D6,0  H,5,B9,2,A8,1,D7,0  H,8,B10,5,A9,2,D8,0  H,8,B11,5,A10,2,D9,0  H,8,B12,5,A11,2,D10,0  H,1,B13,2,A12,5,D11,0      ropt (1)      ropt (2)  B1=1.52317883  B2=1.09380661  B3=1.09692919  B4=1.5248739  B5=2.1868059  B6=1.09405026  B7=1.52658441  B8=1.09968519  B9=1.09637146  B10=1.09371027  B11=1.09249263  B12=1.09504347  B13=1.09219651  A1=110.7211899  A2=108.77743318  A3=112.72215221  A4=109.16659908  A5=110.46794918  A6=114.9341761  A7=105.77939872  A8=109.25393226  A9=110.54331757  A10=111.18154005  A11=110.5941325  A12=111.7530916  D1=119.10262464  D2=-59.4742902  D3=123.75960581  D4=-123.25029203  D5=-172.60449607  D6=-52.18191693  D7=62.50058581  D8=174.45294883  D9=-65.32857475  D10=54.82150498  D11=179.5036121  B1=1.51755814  B2=1.08925784  B3=1.09199479  B4=1.51928659  B5=2.15434962  B6=1.08970337  B7=1.52033657  B8=1.09499216  B9=1.09202986  B10=1.08865417  B11=1.08825679  B12=1.09019032  B13=1.08753091  A1=110.57528753  A2=109.05214861  A3=112.41448937  A4=109.0168063  A5=110.67029242  A6=114.53244201  A7=106.13645621  A8=109.03577363  A9=110.72683169  A10=111.05026754  A11=110.67841065  A12=111.67273419  D1=119.15450508  D2=-59.51459237  D3=123.20595779  D4=-123.62854331  D5=-173.81966205  D6=-53.14284984  D7=61.67101602  D8=174.84352295  D9=-64.96345319  D10=55.08230146  D11=179.68922205
	Table 3.  G-2-Iodobutane.  Rotational Constants (MHz).  ropt (1) = MP2/6-311+G(d,p) and ropt (2) = MP2/6-311+G(3df,3pd) optimization.   ropt(1) ropt(2)    Expt. [1]   A  3728.  3763. 3726.51649(11) B  1686.  1737. 1706.60968(12) C  1221.  1251. 1231.19182(7)
	[1] E.A.Arsenault, D.A.Obenchain, Y.J.Choi, T.A.Blake, S.A.Cooke, and S.E.Novick, J.Phys.Chem. A, 120,7145(2016).
	E.A.Arsenault, Y.J.Choi, D.A.Obenchain, S.A.Cooke, T.A.Blake, and S.E.Novick, Abstract WE01, 71st International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill 2016.
	CH3CH2I		CH3I	1-Iodobutane		2-Iodopropane
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	Molecules/Iodine
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						Last Modified 25 July 2016