Cyclohexyl Iodide



Cyclohexyl Iodide equatorial. Optimized Molecular Structures 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,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,6,D5,0 H,2,B8,1,A7,6,D6,0 H,1,B9,6,A8,5,D7,0 H,1,B10,6,A9,5,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,5,B14,4,A13,3,D12,0 H,6,B15,1,A14,2,D13,0 H,6,B16,1,A15,2,D14,0 I,3,B17,2,A16,1,D15,0

MP2/6-311+G(d,p) r_opt	MP2/6-311+G(2d,p) r_opt	MP2/6-311+G(3d,3p) r_opt

B1=1.53002912 B2=1.52808624 B3=1.52808624 B4=1.53002912 B5=1.53193594 B6=1.09244194 B7=1.10140147 B8=1.09457088 B9=1.09664363 B10=1.09595421 B11=1.10140147 B12=1.09457088 B13=1.09595421 B14=1.09664363 B15=1.09940002 B16=1.09594649 B17=2.19278832 A1=112.71153713 A2=111.70587241 A3=112.71153713 A4=111.05074643 A5=110.49202505 A6=108.75500909 A7=111.12817931 A8=109.53879478 A9=110.29508552 A10=106.20479817 A11=110.5634159 A12=109.36063561 A13=109.50294903 A14=109.18709226 A15=110.10032127 A16=110.83497774 D1=51.86831793 D2=-51.86831793 D3=-54.03963311 D4=175.30503065 D5=63.45154048 D6=-178.78635673 D7=-65.28345548 D8=177.19629768 D9=67.11834399 D10=-176.92330078 D11=175.98944532 D12=-67.0574345 D13=-64.78004 D14=178.12934448 D15=-72.26330955	B1=1.52684513 B2=1.52347275 B3=1.52347275 B4=1.52684513 B5=1.52895365 B6=1.09027838 B7=1.09942836 B8=1.09275483 B9=1.09504219 B10=1.09397955 B11=1.09942836 B12=1.09275483 B13=1.09397955 B14=1.09504219 B15=1.09758585 B16=1.09398626 B17=2.16574537 A1=112.56555921 A2=111.57905493 A3=112.56555921 A4=110.91028492 A5=110.40624557 A6=108.70182924 A7=111.20753092 A8=109.62687948 A9=110.34307035 A10=106.40002021 A11=110.58999051 A12=109.49587821 A13=109.53269573 A14=109.11665359 A15=110.22069513 A16=110.92972406 D1=52.52342894 D2=-52.52342894 D3=-54.34464977 D4=175.69833879 D5=63.26630325 D6=-179.0771242 D7=-65.23929051 D8=177.35446968 D9=66.44041254 D10=-177.59389917 D11=176.35359681 D12=-66.79158605 D13=-64.61451548 D14=178.43364861 D15=-71.7087495	B1=1.52646915 B2=1.52337527 B3=1.52337527 B4=1.52646915 B5=1.52869521 B6=1.08708161 B7=1.09667709 B8=1.08973087 B9=1.0924454 B10=1.09084394 B11=1.09667709 B12=1.08973087 B13=1.09084394 B14=1.0924454 B15=1.09455104 B16=1.09105278 B17=2.18209574 A1=112.49941103 A2=111.74036494 A3=112.49941103 A4=110.86490431 A5=111.04328107 A6=108.88313927 A7=111.08032646 A8=109.59379564 A9=110.51851969 A10=106.37224141 A11=110.53309397 A12=109.53219543 A13=109.19078748 A14=109.12859647 A15=110.27087893 A16=110.40168432 D1=52.27647013 D2=-52.27647013 D3=-54.43665006 D4=176.86011734 D5=63.21733211 D6=-178.94585241 D7=-64.2869702 D8=177.96316081 D9=66.85372702 D10=-177.0864414 D11=176.66061555 D12=-66.40497591 D13=-64.03898884 D14=178.87229137 D15=-71.00299119


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		Last modified: 6 Dec 2009