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All results from a given calculation for CH2CHOCHCH2 (Vinyl ether)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CISD/6-31G
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-230.103956
Energy at 298.15K-230.110041
HF Energy-229.664449
Nuclear repulsion energy159.423091
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/6-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3344 3136 11.00      
2 A 3342 3134 16.30      
3 A 3308 3103 7.08      
4 A 3264 3061 7.27      
5 A 3251 3049 0.97      
6 A 3239 3038 4.21      
7 A 1784 1673 84.50      
8 A 1757 1648 103.30      
9 A 1523 1429 3.35      
10 A 1509 1415 14.17      
11 A 1418 1330 12.36      
12 A 1398 1311 3.61      
13 A 1270 1191 264.23      
14 A 1172 1100 10.66      
15 A 1046 981 69.31      
16 A 1038 973 5.48      
17 A 1028 964 44.22      
18 A 964 904 64.93      
19 A 949 890 73.15      
20 A 878 823 14.16      
21 A 758 710 4.10      
22 A 732 686 0.81      
23 A 600 563 2.98      
24 A 461 432 4.85      
25 A 276 259 2.52      
26 A 182 171 12.25      
27 A 86 80 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 20288.0 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 19026.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G
ABC
0.51625 0.10315 0.09015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.041 -0.805 0.061
C2 1.323 -0.493 -0.007
C3 -0.967 0.216 0.341
C4 1.853 0.724 -0.152
C5 -2.171 0.220 -0.227
H6 1.905 -1.401 0.067
H7 -0.636 0.937 1.082
H8 2.928 0.839 -0.186
H9 1.259 1.623 -0.261
H10 -2.907 0.964 0.048
H11 -2.449 -0.523 -0.963

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.40021.40702.44352.38172.03492.10533.40272.77303.36852.6325
C21.40022.42211.33613.57281.08092.65832.09412.13264.47423.8916
C31.40702.42212.90751.33163.30741.08543.97952.70142.09982.1086
C42.44351.33612.90754.05652.13722.78621.08171.08274.77054.5525
C52.38173.57281.33164.05654.39652.14145.13693.70671.08221.0825
H62.03491.08093.30742.13724.39653.59912.47573.10965.36204.5599
H72.10532.65831.08542.78622.14143.59913.78412.42192.49563.0992
H83.40272.09413.97951.08175.13692.47573.78411.84515.84135.6015
H92.77302.13262.70141.08273.70673.10962.42191.84514.22974.3422
H103.36854.47422.09984.77051.08225.36202.49565.84134.22971.8561
H112.63253.89162.10864.55251.08254.55993.09925.60154.34221.8561

picture of Vinyl ether state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C4 126.489 O1 C2 H6 109.534
O1 C3 C5 120.815 O1 C3 H7 114.664
C2 O1 C3 119.267 C2 C4 H8 119.654
C2 C4 H9 123.358 C3 C5 H10 120.551
C3 C5 H11 121.383 C4 C2 H6 123.974
C5 C3 H7 124.425 H8 C4 H9 116.976
H10 C5 H11 118.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability