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

using model chemistry: MP2=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 MP2=FULL/6-31G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-230.147608
Energy at 298.15K-230.153556
HF Energy-229.660681
Nuclear repulsion energy158.181777
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 MP2=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 3303 3138 8.38      
2 A 3300 3135 12.93      
3 A 3255 3093 8.96      
4 A 3209 3048 5.07      
5 A 3202 3042 0.87      
6 A 3185 3026 7.38      
7 A 1694 1609 75.37      
8 A 1669 1586 77.55      
9 A 1488 1413 2.59      
10 A 1474 1400 16.97      
11 A 1381 1312 9.25      
12 A 1361 1293 3.92      
13 A 1214 1153 222.61      
14 A 1133 1077 9.50      
15 A 1000 950 83.79      
16 A 992 942 6.24      
17 A 981 932 57.39      
18 A 882 838 60.69      
19 A 873 829 49.91      
20 A 835 793 13.13      
21 A 731 695 3.26      
22 A 704 669 1.05      
23 A 579 550 2.63      
24 A 444 422 4.34      
25 A 273 260 2.42      
26 A 186 176 10.66      
27 A 87 83 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 19715.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 18732.0 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 MP2=FULL/6-31G
ABC
0.49813 0.10253 0.08916

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.041 -0.830 0.054
C2 1.334 -0.496 -0.008
C3 -0.964 0.214 0.345
C4 1.851 0.742 -0.152
C5 -2.182 0.230 -0.226
H6 1.928 -1.402 0.068
H7 -0.620 0.928 1.094
H8 2.930 0.870 -0.179
H9 1.240 1.634 -0.269
H10 -2.914 0.979 0.064
H11 -2.466 -0.508 -0.972

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41661.42372.46932.40532.05062.12353.43112.79613.39492.6525
C21.41662.43101.34973.59671.08592.65732.10762.14774.49703.9202
C31.42372.43102.90741.34483.32461.09103.98342.69282.11292.1234
C42.46931.34972.90744.06652.15662.77381.08631.08714.77564.5688
C52.40533.59671.34484.06654.43192.16075.15203.69941.08671.0869
H62.05061.08593.32462.15664.43193.60202.49503.13065.39554.6031
H72.12352.65731.09102.77382.16073.60203.77172.41152.51453.1203
H83.43112.10763.98341.08635.15202.49503.77171.85635.84935.6249
H92.79612.14772.69281.08713.69943.13062.41151.85634.21814.3378
H103.39494.49702.11294.77561.08675.39552.51455.84934.21811.8669
H112.65253.92022.12344.56881.08694.60313.12035.62494.33781.8669

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 126.396 O1 C2 H6 109.345
O1 C3 C5 120.613 O1 C3 H7 114.576
C2 O1 C3 117.719 C2 C4 H8 119.411
C2 C4 H9 123.250 C3 C5 H10 120.308
C3 C5 H11 121.304 C4 C2 H6 124.256
C5 C3 H7 124.693 H8 C4 H9 117.321
H10 C5 H11 118.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability