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

using model chemistry: CCSD/TZVP

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-230.640701
Energy at 298.15K-230.646752
HF Energy-229.841687
Nuclear repulsion energy161.891505
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 CCSD/TZVP
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 3305 3155 9.25      
2 A 3304 3153 4.05      
3 A 3249 3101 9.60      
4 A 3215 3068 5.95      
5 A 3211 3064 0.75      
6 A 3198 3052 4.77      
7 A 1736 1657 86.17      
8 A 1715 1637 145.98      
9 A 1471 1404 0.82      
10 A 1454 1388 19.22      
11 A 1391 1328 47.60      
12 A 1359 1297 4.55      
13 A 1264 1206 260.39      
14 A 1155 1102 14.56      
15 A 1023 976 38.72      
16 A 989 944 13.65      
17 A 981 937 42.01      
18 A 898 857 16.78      
19 A 815 777 78.17      
20 A 805 769 22.12      
21 A 744 710 6.46      
22 A 716 683 1.28      
23 A 589 562 2.38      
24 A 467 446 4.18      
25 A 297 283 1.55      
26 A 189 181 7.59      
27 A 98 94 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 19818.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 18914.5 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 CCSD/TZVP
ABC
0.50059 0.10950 0.09477

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.037 -0.831 0.056
C2 1.284 -0.482 -0.019
C3 -0.924 0.179 0.355
C4 1.782 0.747 -0.146
C5 -2.112 0.243 -0.233
H6 1.905 -1.366 0.023
H7 -0.598 0.853 1.140
H8 2.854 0.868 -0.191
H9 1.166 1.630 -0.233
H10 -2.826 0.991 0.078
H11 -2.389 -0.454 -1.011

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.36861.37622.41692.35372.01532.07983.36302.75433.33132.6096
C21.36862.33421.33203.47871.08142.58192.07822.12564.36703.8045
C31.37622.33422.81011.32713.24031.08493.87912.61112.08722.1007
C42.41691.33202.81013.92752.12292.70791.07971.08034.62044.4261
C52.35373.47871.32713.92754.33492.13245.00543.55891.08001.0811
H62.01531.08143.24032.12294.33493.52712.43673.09605.28644.5100
H72.07982.58191.08492.70792.13243.52713.70032.36642.47183.0890
H83.36302.07823.87911.07975.00542.43673.70031.85255.68825.4693
H92.75432.12562.61111.08033.55893.09602.36641.85254.05484.1936
H103.33134.36702.08724.62041.08005.28642.47185.68824.05481.8618
H112.60963.80452.10074.42611.08114.51003.08905.46934.19361.8618

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 110.140
O1 C3 C5 121.068 O1 C3 H7 114.839
C2 O1 C3 116.519 C2 C4 H8 118.647
C2 C4 H9 123.228 C3 C5 H10 119.892
C3 C5 H11 121.125 C4 C2 H6 122.851
C5 C3 H7 123.966 H8 C4 H9 118.106
H10 C5 H11 118.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability