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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-230.632789
Energy at 298.15K-230.638761
HF Energy-229.790070
Nuclear repulsion energy160.089112
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(T)=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 3273 3178        
2 A 3272 3178        
3 A 3218 3125        
4 A 3176 3084        
5 A 3170 3079        
6 A 3159 3068        
7 A 1683 1635        
8 A 1663 1615        
9 A 1425 1384        
10 A 1408 1368        
11 A 1341 1302        
12 A 1309 1272        
13 A 1219 1184        
14 A 1117 1084        
15 A 989 961        
16 A 960 932        
17 A 948 921        
18 A 871 846        
19 A 859 834        
20 A 828 804        
21 A 721 700        
22 A 696 676        
23 A 571 555        
24 A 450 437        
25 A 294 285        
26 A 193 188        
27 A 85 82        

Unscaled Zero Point Vibrational Energy (zpe) 19448.0 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 18887.9 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
0.48588 0.10763 0.09282

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.037 -0.846 0.054
C2 1.297 -0.490 -0.018
C3 -0.924 0.179 0.355
C4 1.794 0.762 -0.149
C5 -2.137 0.248 -0.230
H6 1.930 -1.381 0.027
H7 -0.579 0.871 1.134
H8 2.878 0.891 -0.188
H9 1.159 1.648 -0.236
H10 -2.845 1.015 0.092
H11 -2.433 -0.461 -1.009

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.38261.38892.44532.38472.03882.09993.40222.78113.36962.6497
C21.38262.34961.35343.51861.09372.58852.10632.15354.40893.8597
C31.38892.34962.82471.34833.26941.09773.90602.61602.11192.1326
C42.44531.35342.82473.96482.15432.69921.09271.09334.65234.4836
C52.38473.51861.34833.96484.38862.16275.05603.58051.09301.0938
H62.03881.09373.26942.15434.38863.54872.47113.13635.34354.5782
H72.09992.58851.09772.69922.16273.54873.70112.34512.49913.1314
H83.40222.10633.90601.09275.05602.47113.70111.87895.73175.5417
H92.78112.15352.61601.09333.58053.13632.34511.87894.06724.2363
H103.36964.40892.11194.65231.09305.34352.49915.73174.06721.8866
H112.64973.85972.13264.48361.09384.57823.13145.54174.23631.8866

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 126.685 O1 C2 H6 110.292
O1 C3 C5 121.191 O1 C3 H7 114.728
C2 O1 C3 115.934 C2 C4 H8 118.494
C2 C4 H9 122.966 C3 C5 H10 119.414
C3 C5 H11 121.327 C4 C2 H6 123.015
C5 C3 H7 123.984 H8 C4 H9 118.527
H10 C5 H11 119.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability