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

using model chemistry: MP2/aug-cc-pVTZ

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 MP2/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-230.749718
Energy at 298.15K-230.755807
HF Energy-229.852106
Nuclear repulsion energy162.020442
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 MP2/aug-cc-pVTZ
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 3312 3156 1.37      
2 A 3310 3155 2.49      
3 A 3243 3090 6.29      
4 A 3210 3058 1.88      
5 A 3207 3056 1.71      
6 A 3187 3037 6.24      
7 A 1696 1616 96.17      
8 A 1675 1596 167.11      
9 A 1440 1373 1.46      
10 A 1423 1356 23.88      
11 A 1360 1296 52.75      
12 A 1324 1262 4.34      
13 A 1248 1189 257.74      
14 A 1137 1083 13.92      
15 A 1009 962 42.55      
16 A 999 952 4.06      
17 A 986 940 44.38      
18 A 889 847 31.48      
19 A 878 837 24.78      
20 A 848 808 50.66      
21 A 743 708 8.26      
22 A 722 688 2.81      
23 A 582 554 2.51      
24 A 456 435 3.48      
25 A 298 284 1.20      
26 A 208 199 7.59      
27 A 93 88 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 19741.7 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 18811.9 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 MP2/aug-cc-pVTZ
ABC
0.50845 0.10946 0.09441

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.035 -0.825 0.064
C2 1.281 -0.491 -0.015
C3 -0.906 0.199 0.320
C4 1.778 0.740 -0.146
C5 -2.124 0.230 -0.212
H6 1.903 -1.375 0.036
H7 -0.539 0.938 1.026
H8 2.849 0.865 -0.189
H9 1.157 1.619 -0.229
H10 -2.812 1.008 0.080
H11 -2.450 -0.520 -0.917

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.36011.36812.40512.35642.01452.07113.35242.73553.32702.6239
C21.36012.31701.33503.48621.08122.53742.08052.12544.35973.8384
C31.36812.31702.77741.33023.23141.08583.84662.56362.08482.1056
C42.40511.33502.77743.93622.12642.60471.07841.07994.60364.4789
C52.35643.48621.33023.93624.34182.13235.01323.56281.07831.0800
H62.01451.08123.23142.12644.34183.50582.44163.09695.28244.5367
H72.07112.53741.08582.60472.13233.50583.59972.21682.46303.0910
H83.35242.08053.84661.07845.01322.44163.59971.85315.66875.5248
H92.73552.12542.56361.07993.56283.09692.21681.85314.02724.2495
H103.32704.35972.08484.60361.07835.28242.46305.66874.02721.8601
H112.62393.83842.10564.47891.08004.53673.09105.52484.24951.8601

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 126.355 O1 C2 H6 110.691
O1 C3 C5 121.684 O1 C3 H7 114.639
C2 O1 C3 116.267 C2 C4 H8 118.717
C2 C4 H9 122.964 C3 C5 H10 119.534
C3 C5 H11 121.412 C4 C2 H6 122.952
C5 C3 H7 123.594 H8 C4 H9 118.311
H10 C5 H11 119.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability