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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-230.535676
Energy at 298.15K-230.541732
HF Energy-229.770118
Nuclear repulsion energy161.197310
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/6-31G**
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 3348 3151 13.11      
2 A 3347 3151 4.33      
3 A 3282 3090 12.70      
4 A 3254 3064 6.32      
5 A 3250 3059 1.47      
6 A 3235 3046 6.74      
7 A 1757 1654 88.27      
8 A 1742 1640 116.79      
9 A 1487 1400 2.18      
10 A 1469 1383 28.45      
11 A 1392 1311 33.30      
12 A 1359 1280 2.88      
13 A 1273 1199 250.62      
14 A 1159 1091 12.12      
15 A 1032 972 41.82      
16 A 1007 948 7.50      
17 A 994 936 35.15      
18 A 898 846 15.93      
19 A 874 822 41.64      
20 A 856 806 44.00      
21 A 743 699 3.13      
22 A 722 680 0.68      
23 A 591 556 2.77      
24 A 458 431 3.18      
25 A 293 276 1.75      
26 A 193 181 8.58      
27 A 93 88 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 20054.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 18879.3 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 QCISD/6-31G**
ABC
0.51058 0.10742 0.09306

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.042 -0.822 0.051
C2 1.291 -0.489 -0.008
C3 -0.927 0.200 0.336
C4 1.810 0.735 -0.150
C5 -2.139 0.234 -0.218
H6 1.899 -1.380 0.062
H7 -0.578 0.912 1.075
H8 2.883 0.847 -0.174
H9 1.207 1.623 -0.263
H10 -2.846 0.993 0.079
H11 -2.439 -0.496 -0.955

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37571.38182.42822.36302.01962.08443.37552.76353.34042.6195
C21.37572.34811.33673.51141.08122.57502.08462.12854.39533.8480
C31.38182.34812.83101.33263.24931.08423.89832.63382.09222.1061
C42.42821.33672.83103.98112.12762.68991.07911.07944.66864.4963
C52.36303.51141.33263.98114.35732.13725.05933.62261.07931.0800
H62.01961.08123.24932.12764.35733.52372.44623.09885.30534.5420
H72.08442.57501.08422.68992.13723.52373.68042.34122.47813.0930
H83.37552.08463.89831.07915.05932.44623.68041.84945.73635.5439
H92.76352.12852.63381.07943.62263.09882.34121.84944.11524.2730
H103.34044.39532.09224.66861.07935.30532.47815.73634.11521.8586
H112.61953.84802.10614.49631.08004.54203.09305.54394.27301.8586

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 127.078 O1 C2 H6 109.998
O1 C3 C5 121.033 O1 C3 H7 114.863
C2 O1 C3 116.758 C2 C4 H8 118.905
C2 C4 H9 123.164 C3 C5 H10 119.951
C3 C5 H11 121.251 C4 C2 H6 122.918
C5 C3 H7 123.998 H8 C4 H9 117.918
H10 C5 H11 118.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability