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

using model chemistry: CCD/6-31+G**

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-230.541121
Energy at 298.15K-230.547187
HF Energy-229.779111
Nuclear repulsion energy161.340374
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/6-31+G**
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 3353 3159 9.21      
2 A 3351 3158 4.36      
3 A 3292 3103 9.95      
4 A 3258 3070 5.70      
5 A 3255 3067 0.64      
6 A 3240 3053 5.54      
7 A 1757 1656 95.52      
8 A 1739 1638 136.31      
9 A 1484 1398 2.34      
10 A 1467 1383 28.75      
11 A 1392 1311 40.79      
12 A 1360 1282 3.91      
13 A 1276 1203 256.63      
14 A 1159 1092 14.76      
15 A 1032 972 41.18      
16 A 1001 943 14.31      
17 A 986 929 44.97      
18 A 902 850 21.50      
19 A 881 830 46.27      
20 A 856 807 58.40      
21 A 744 701 6.92      
22 A 719 678 2.16      
23 A 588 554 2.73      
24 A 463 436 4.43      
25 A 293 276 1.61      
26 A 189 178 8.15      
27 A 97 91 0.93      

Unscaled Zero Point Vibrational Energy (zpe) 20066.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 18908.5 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/6-31+G**
ABC
0.50152 0.10828 0.09381

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.039 -0.828 0.058
C2 1.290 -0.486 -0.017
C3 -0.929 0.185 0.353
C4 1.796 0.745 -0.148
C5 -2.125 0.240 -0.232
H6 1.905 -1.374 0.027
H7 -0.598 0.872 1.124
H8 2.867 0.863 -0.191
H9 1.184 1.630 -0.231
H10 -2.837 0.991 0.073
H11 -2.406 -0.466 -1.000

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37441.38082.42512.36142.01932.08323.37162.76093.33792.6184
C21.37442.34791.33693.49791.08072.59072.08272.12974.38493.8251
C31.38082.34792.82611.33233.25101.08423.89442.62562.09032.1063
C42.42511.33692.82613.95352.12852.71351.07911.07934.64484.4549
C52.36143.49791.33233.95354.34872.13755.03093.58901.07941.0801
H62.01931.08073.25102.12854.34873.53742.44473.10005.29964.5241
H72.08322.59071.08422.71352.13753.53743.70622.36342.47643.0935
H83.37162.08273.89441.07915.03092.44473.70621.85025.71235.4983
H92.76092.12972.62561.07933.58903.10002.36341.85024.08344.2279
H103.33794.38492.09034.64481.07945.29962.47645.71234.08341.8598
H112.61843.82512.10634.45491.08014.52413.09355.49834.22791.8598

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 126.868 O1 C2 H6 110.089
O1 C3 C5 120.996 O1 C3 H7 114.835
C2 O1 C3 116.896 C2 C4 H8 118.703
C2 C4 H9 123.282 C3 C5 H10 119.796
C3 C5 H11 121.288 C4 C2 H6 123.034
C5 C3 H7 124.068 H8 C4 H9 118.007
H10 C5 H11 118.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability