C6H5-CC-CN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Cyanophenylacetylene
			(3-Phenyl-2-propynenitrile)
	Calculations of the nitrogen nqcc tensor in cyanophenylacetylene was made on a structure given by MP2/6-311+G(3df,3pd) optimization with corrected C-CC-CN bond lengths.   These calculated nqcc's are compared with the experimental results of Buchanan, 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, x,y,z to principal axes of the nqcc tensor.  RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen  efg's/nqcc's.
	Table 1.  Nitrogen nqcc's in Cyanophenylacetylene (MHz).      Calc Expt. [1]     14N Xaa - 4.221 Xbb 2.206 Xcc 2.015 RMS RSD 0.030 (1.3 %) Xxx 2.206 Xyy 2.015 Xzz - 4.221
	Table 2,  Cyanophenylacetylene: MP2/6-311+G(3df,3pd) optimized structure parameters, with approximate equilibrium bond lengths for C-CC-CN.  C  C   1   B1  C   2   B2    1   A1  C   3   B3    2   A2    1   D1    0  C   4   B4    3   A3    2   D2    0  C   1   B5    2   A4    3   D3    0  H   1   B6    2   A5    3   D4    0  H   2   B7    1   A6    6   D5    0  H   3   B8    2   A7    1   D6    0  H   4   B9    3   A8    2   D7    0  H   5   B10  4   A9    3   D8    0  C   6   B11  1   A10  2   D9    0  C 12   B12  1   A11  2   D10  0  C 13   B13  1   A12  2   D11  0  N 14   B14  1   A13  2   D12  0   B1    1.38999                    B2    1.39399                    B3    1.39399                    B4    1.38999                    B5    1.40299                    B6    1.08178                    B7    1.08178                    B8    1.08171                    B9    1.08178                    B10  1.08178                    B11  1.4232                     B12  1.2121                     B13  1.3710                      B14  1.1612                     A1   120.34767                    A2   119.93236                    A3   120.34767                    A4   119.73421                    A5   120.84710                     A6   119.54728                    A7    120.03382                 A8    120.10505                    A9    120.84710                     A10  120.04806                    A11  150.26039                    A12  160.00653                    A13  165.53819                    D1        0.                         D2        0.                         D3        0.                         D4    180.                         D5    180.                         D6    180.                         D7   -180.                         D8    180.                         D9    180.                         D10  180.                         D11  180.                         D12  180.
	Table 3.  Cyanophenylacetylene:  Rotational Constants (MHz).     Calc.     Expt. [1] A   5684. B     570. C     518.
	[1] Z.Buchanan, O.Chitarra, F.Lewen, K.Lee, M.C.McCarthy, O.Pirali, and M.-A.Martin-Drumel, Abstract WG06, 74th ISMS, Champaign-Urbana, Illinois, 2019.
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	Molecules/Nitrogen
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