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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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 QCISD(T)/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-230.620158
Energy at 298.15K-230.626120
HF Energy-229.789571
Nuclear repulsion energy159.887782
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 QCISD(T)/aug-cc-pVDZ
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 3266 3194        
2 A 3266 3193        
3 A 3212 3140        
4 A 3170 3100        
5 A 3164 3093        
6 A 3153 3083        
7 A 1678 1641        
8 A 1659 1622        
9 A 1423 1392        
10 A 1406 1375        
11 A 1338 1308        
12 A 1307 1278        
13 A 1214 1187        
14 A 1114 1089        
15 A 987 965        
16 A 957 936        
17 A 946 925        
18 A 868 848        
19 A 857 838        
20 A 826 808        
21 A 718 702        
22 A 694 679        
23 A 571 558        
24 A 449 439        
25 A 293 286        
26 A 193 189        
27 A 85 83        

Unscaled Zero Point Vibrational Energy (zpe) 19405.2 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 18974.4 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 QCISD(T)/aug-cc-pVDZ
ABC
0.48696 0.10720 0.09246

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.038 -0.845 0.054
C2 1.299 -0.492 -0.016
C3 -0.925 0.184 0.352
C4 1.799 0.760 -0.150
C5 -2.142 0.246 -0.228
H6 1.930 -1.385 0.033
H7 -0.576 0.882 1.125
H8 2.885 0.885 -0.188
H9 1.167 1.648 -0.240
H10 -2.851 1.014 0.092
H11 -2.440 -0.470 -1.001

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.38491.39102.44832.38642.04112.10293.40582.78483.37232.6508
C21.38492.35331.35453.52521.09482.59002.10752.15574.41633.8672
C31.39102.35332.82901.34953.27341.09863.91122.62052.11362.1346
C42.44831.35452.82903.97522.15652.69881.09371.09434.66364.4959
C52.38643.52521.34953.97524.39402.16535.06753.59331.09401.0948
H62.04111.09483.27342.15654.39403.55202.47283.13965.34994.5838
H72.10292.59001.09862.69882.16533.55203.70212.34282.50203.1347
H83.40582.10753.91121.09375.06752.47283.70211.88085.74445.5552
H92.78482.15572.62051.09433.59333.13962.34281.88084.08094.2515
H103.37234.41632.11364.66361.09405.34992.50205.74444.08091.8884
H112.65083.86722.13464.49591.09484.58383.13475.55524.25151.8884

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 126.690 O1 C2 H6 110.251
O1 C3 C5 121.089 O1 C3 H7 114.762
C2 O1 C3 115.933 C2 C4 H8 118.436
C2 C4 H9 123.004 C3 C5 H10 119.394
C3 C5 H11 121.336 C4 C2 H6 123.050
C5 C3 H7 124.044 H8 C4 H9 118.549
H10 C5 H11 119.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability