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

using model chemistry: CCD/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 CCD/6-31G**
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-230.526670
Energy at 298.15K-230.532751
HF Energy-229.770575
Nuclear repulsion energy161.485657
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 CCD/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 3359 3150 12.33      
2 A 3359 3149 3.87      
3 A 3291 3086 12.57      
4 A 3264 3061 5.40      
5 A 3261 3057 1.59      
6 A 3244 3041 7.81      
7 A 1775 1664 87.62      
8 A 1760 1650 106.17      
9 A 1493 1400 2.17      
10 A 1475 1383 28.49      
11 A 1399 1312 32.44      
12 A 1366 1281 2.64      
13 A 1285 1205 244.18      
14 A 1166 1093 13.30      
15 A 1038 973 39.89      
16 A 1014 950 7.20      
17 A 1000 938 34.23      
18 A 906 850 16.66      
19 A 885 830 42.29      
20 A 869 815 44.03      
21 A 748 702 3.24      
22 A 728 682 0.64      
23 A 593 556 2.84      
24 A 462 433 3.36      
25 A 295 277 1.73      
26 A 192 180 8.44      
27 A 93 87 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 20160.1 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 18902.1 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 CCD/6-31G**
ABC
0.50961 0.10803 0.09357

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.041 -0.823 0.050
C2 1.289 -0.486 -0.010
C3 -0.926 0.194 0.340
C4 1.802 0.737 -0.149
C5 -2.131 0.236 -0.220
H6 1.901 -1.375 0.059
H7 -0.582 0.897 1.090
H8 2.874 0.854 -0.174
H9 1.195 1.622 -0.260
H10 -2.840 0.992 0.081
H11 -2.427 -0.485 -0.966

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37331.37932.42282.35932.01872.08233.37032.75693.33632.6161
C21.37332.34351.33383.50251.08082.57432.08212.12514.38663.8379
C31.37932.34352.82411.33003.24521.08393.89062.62592.08982.1032
C42.42281.33382.82413.96602.12422.69181.07841.07884.65434.4777
C52.35933.50251.33003.96604.35142.13365.04363.60371.07871.0794
H62.01871.08083.24522.12424.35143.52022.44303.09505.29884.5367
H72.08232.57431.08392.69182.13363.52023.68012.34592.47433.0894
H83.37032.08213.89061.07845.04362.44303.68011.84815.72075.5250
H92.75692.12512.62591.07883.60373.09502.34591.84814.09734.2495
H103.33634.38662.08984.65431.07875.29882.47435.72074.09731.8571
H112.61613.83792.10324.47771.07944.53673.08945.52504.24951.8571

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 127.001 O1 C2 H6 110.120
O1 C3 C5 121.093 O1 C3 H7 114.893
C2 O1 C3 116.723 C2 C4 H8 118.962
C2 C4 H9 123.133 C3 C5 H10 119.996
C3 C5 H11 121.247 C4 C2 H6 122.873
C5 C3 H7 123.908 H8 C4 H9 117.894
H10 C5 H11 118.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability