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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-230.187115
Energy at 298.15K-230.193016
HF Energy-229.659920
Nuclear repulsion energy157.947681
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 3242 3124 13.25      
2 A 3241 3123 15.95      
3 A 3205 3088 8.23      
4 A 3161 3046 7.60      
5 A 3152 3037 1.09      
6 A 3138 3024 5.31      
7 A 1700 1638 74.50      
8 A 1680 1619 66.02      
9 A 1475 1421 3.26      
10 A 1461 1408 12.72      
11 A 1368 1318 7.48      
12 A 1348 1299 3.15      
13 A 1214 1170 208.79      
14 A 1127 1086 8.15      
15 A 998 961 67.74      
16 A 974 938 10.50      
17 A 963 928 50.17      
18 A 887 855 53.16      
19 A 879 847 46.92      
20 A 835 805 12.55      
21 A 719 693 3.00      
22 A 691 666 0.83      
23 A 576 555 2.70      
24 A 443 426 4.55      
25 A 271 261 2.24      
26 A 174 168 10.63      
27 A 84 81 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 19503.4 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 18793.4 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
0.49676 0.10217 0.08899

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 -0.828 0.058
C2 1.335 -0.497 -0.009
C3 -0.968 0.214 0.351
C4 1.855 0.741 -0.153
C5 -2.182 0.229 -0.231
H6 1.929 -1.407 0.061
H7 -0.632 0.926 1.110
H8 2.937 0.870 -0.188
H9 1.246 1.640 -0.259
H10 -2.924 0.977 0.052
H11 -2.460 -0.508 -0.986

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41811.42422.47112.40422.05462.12863.43812.80183.40012.6528
C21.41812.43721.35013.59811.08952.67362.11342.15284.50683.9185
C31.42422.43722.91641.34633.33271.09403.99692.70372.12012.1290
C42.47111.35012.91644.07072.16002.79641.09021.09104.78934.5688
C52.40423.59811.34634.07074.43452.16505.15973.70761.09071.0909
H62.05461.08953.33272.16004.43453.62022.50283.13905.40684.6006
H72.12862.67361.09402.79642.16503.62023.79912.43182.52433.1289
H83.43812.11343.99691.09025.15972.50283.79911.85945.86695.6270
H92.80182.15282.70371.09103.70763.13902.43181.85944.23384.3449
H103.40014.50682.12014.78931.09075.40682.52435.86694.23381.8705
H112.65283.91852.12904.56881.09094.60063.12895.62704.34491.8705

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 126.404 O1 C2 H6 109.339
O1 C3 C5 120.382 O1 C3 H7 114.773
C2 O1 C3 118.066 C2 C4 H8 119.627
C2 C4 H9 123.394 C3 C5 H10 120.549
C3 C5 H11 121.394 C4 C2 H6 124.253
C5 C3 H7 124.727 H8 C4 H9 116.967
H10 C5 H11 118.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability