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

using model chemistry: QCISD/6-311G**

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 QCISD/6-311G**
Rotational Constants (cm-1) from geometry optimized at QCISD/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-230.622195
Energy at 298.15K-230.628261
HF Energy-229.819749
Nuclear repulsion energy161.450247
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 QCISD/6-311G**
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 3286 3135 12.20      
2 A 3286 3135 3.27      
3 A 3230 3082 11.25      
4 A 3196 3050 6.64      
5 A 3191 3044 1.19      
6 A 3178 3032 5.09      
7 A 1724 1645 88.88      
8 A 1706 1628 143.80      
9 A 1456 1389 1.89      
10 A 1438 1372 24.26      
11 A 1373 1310 50.36      
12 A 1338 1277 3.88      
13 A 1257 1200 253.13      
14 A 1148 1095 13.82      
15 A 1018 972 37.91      
16 A 997 951 10.63      
17 A 986 940 40.82      
18 A 895 854 17.34      
19 A 864 825 42.42      
20 A 844 805 49.53      
21 A 743 709 5.34      
22 A 719 686 1.20      
23 A 585 558 2.66      
24 A 460 439 3.82      
25 A 295 281 1.62      
26 A 195 186 8.36      
27 A 94 90 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 19750.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 18843.8 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 QCISD/6-311G**
ABC
0.50021 0.10877 0.09408

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.038 -0.831 0.052
C2 1.285 -0.485 -0.016
C3 -0.922 0.180 0.351
C4 1.791 0.747 -0.148
C5 -2.123 0.244 -0.227
H6 1.906 -1.374 0.038
H7 -0.585 0.867 1.126
H8 2.868 0.867 -0.182
H9 1.173 1.633 -0.246
H10 -2.833 1.001 0.085
H11 -2.409 -0.463 -0.999

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.36941.37612.42462.36182.01882.08253.37412.76213.34202.6190
C21.36942.33381.33873.49101.08562.57422.08842.13324.37913.8225
C31.37612.33382.81611.33423.24201.08893.88822.61852.09692.1088
C42.42461.33872.81613.94702.13202.69821.08391.08424.63744.4533
C52.36183.49101.33423.94704.34952.14105.02963.57701.08411.0850
H62.01881.08563.24202.13204.34953.52262.44813.10745.30114.5304
H72.08252.57421.08892.69822.14103.52263.69202.35762.48123.1001
H83.37412.08843.88821.08395.02962.44813.69201.86065.70915.5029
H92.76212.13322.61851.08423.57703.10742.35761.86064.06994.2184
H103.34204.37912.09694.63741.08415.30112.48125.70914.06991.8702
H112.61903.82252.10884.45331.08504.53043.10015.50294.21841.8702

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 127.090 O1 C2 H6 110.098
O1 C3 C5 121.243 O1 C3 H7 114.811
C2 O1 C3 116.437 C2 C4 H8 118.714
C2 C4 H9 123.044 C3 C5 H10 119.894
C3 C5 H11 120.972 C4 C2 H6 122.807
C5 C3 H7 123.842 H8 C4 H9 118.226
H10 C5 H11 119.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability