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

using model chemistry: MP4=FULL/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 MP4=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-230.633398
Energy at 298.15K-230.639372
HF Energy-229.789880
Nuclear repulsion energy160.027810
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 MP4=FULL/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 3280 3199        
2 A 3280 3198        
3 A 3222 3142        
4 A 3180 3101        
5 A 3175 3096        
6 A 3162 3083        
7 A 1677 1635        
8 A 1656 1614        
9 A 1422 1387        
10 A 1406 1371        
11 A 1338 1305        
12 A 1307 1274        
13 A 1212 1182        
14 A 1113 1085        
15 A 986 961        
16 A 960 937        
17 A 949 925        
18 A 867 845        
19 A 857 836        
20 A 826 805        
21 A 722 704        
22 A 697 680        
23 A 570 556        
24 A 449 438        
25 A 294 287        
26 A 197 192        
27 A 86 84        

Unscaled Zero Point Vibrational Energy (zpe) 19442.8 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 18960.6 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 MP4=FULL/aug-cc-pVDZ
ABC
0.48627 0.10753 0.09269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.037 -0.847 0.054
C2 1.298 -0.491 -0.017
C3 -0.923 0.182 0.352
C4 1.795 0.762 -0.149
C5 -2.139 0.247 -0.228
H6 1.930 -1.383 0.031
H7 -0.573 0.877 1.127
H8 2.879 0.890 -0.187
H9 1.160 1.647 -0.240
H10 -2.846 1.015 0.095
H11 -2.438 -0.465 -1.002

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.38411.39022.44642.38582.03892.09953.40292.78153.36992.6504
C21.38412.35071.35393.52191.09372.58462.10592.15384.41093.8643
C31.39022.35072.82411.34843.27001.09793.90522.61452.11102.1325
C42.44641.35392.82413.96802.15642.69161.09251.09314.65404.4889
C52.38583.52191.34843.96804.39052.16455.05913.58341.09271.0935
H62.03891.09373.27002.15644.39053.54522.47283.13765.34424.5813
H72.09952.58461.09792.69162.16453.54523.69312.33692.50043.1325
H83.40292.10593.90521.09255.05912.47283.69311.87925.73325.5474
H92.78152.15382.61451.09313.58343.13762.33691.87924.06894.2410
H103.36994.41092.11104.65401.09275.34422.50045.73324.06891.8868
H112.65043.86432.13254.48891.09354.58133.13255.54744.24101.8868

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 126.623 O1 C2 H6 110.198
O1 C3 C5 121.183 O1 C3 H7 114.587
C2 O1 C3 115.846 C2 C4 H8 118.421
C2 C4 H9 122.977 C3 C5 H10 119.339
C3 C5 H11 121.333 C4 C2 H6 123.171
C5 C3 H7 124.129 H8 C4 H9 118.590
H10 C5 H11 119.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability