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

using model chemistry: CCSD(T)=FULL/6-31G*

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-230.532406
Energy at 298.15K-230.538382
HF Energy-229.757846
Nuclear repulsion energy160.840445
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/6-31G*
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 3281 3185        
2 A 3280 3184        
3 A 3220 3126        
4 A 3193 3099        
5 A 3190 3097        
6 A 3171 3078        
7 A 1721 1671        
8 A 1707 1657        
9 A 1467 1424        
10 A 1448 1406        
11 A 1379 1338        
12 A 1343 1304        
13 A 1260 1224        
14 A 1151 1117        
15 A 1020 990        
16 A 980 951        
17 A 966 937        
18 A 890 864        
19 A 844 819        
20 A 828 804        
21 A 731 710        
22 A 711 691        
23 A 585 568        
24 A 456 443        
25 A 294 285        
26 A 194 188        
27 A 86 83        

Unscaled Zero Point Vibrational Energy (zpe) 19697.4 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 19120.3 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/6-31G*
ABC
0.50313 0.10750 0.09303

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.041 -0.828 0.050
C2 1.292 -0.489 -0.010
C3 -0.925 0.194 0.343
C4 1.805 0.742 -0.150
C5 -2.137 0.238 -0.220
H6 1.906 -1.385 0.059
H7 -0.576 0.897 1.101
H8 2.884 0.864 -0.174
H9 1.193 1.632 -0.265
H10 -2.852 0.998 0.085
H11 -2.436 -0.484 -0.976

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37721.38332.43182.36712.02532.09053.38702.77093.35182.6282
C21.37722.34741.34073.51201.08832.57882.09572.13914.40363.8516
C31.38332.34742.82821.33673.25471.09173.90262.63192.10282.1169
C42.43181.34072.82823.97492.13962.69471.08631.08674.66964.4916
C52.36713.51201.33673.97494.36582.14885.06053.61081.08661.0872
H62.02531.08833.25472.13964.36583.52972.46373.11765.32114.5541
H72.09052.57881.09172.69472.14883.52973.68862.35362.49403.1117
H83.38702.09573.90261.08635.06052.46373.68861.85975.74335.5469
H92.77092.13912.63191.08673.61083.11762.35361.85974.10934.2613
H103.35184.40362.10284.66961.08665.32112.49405.74334.10931.8690
H112.62823.85162.11694.49161.08724.55413.11175.54694.26131.8690

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 126.938 O1 C2 H6 109.908
O1 C3 C5 120.966 O1 C3 H7 114.756
C2 O1 C3 116.499 C2 C4 H8 119.047
C2 C4 H9 123.241 C3 C5 H10 120.047
C3 C5 H11 121.359 C4 C2 H6 123.149
C5 C3 H7 124.155 H8 C4 H9 117.695
H10 C5 H11 118.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability