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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-230.101160
Energy at 298.15K-230.107249
HF Energy-229.664558
Nuclear repulsion energy159.503347
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 CID/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 3347 3130 11.03      
2 A 3345 3128 15.92      
3 A 3311 3096 7.23      
4 A 3266 3055 7.12      
5 A 3254 3044 0.97      
6 A 3242 3032 4.47      
7 A 1789 1673 84.13      
8 A 1762 1648 99.69      
9 A 1525 1426 3.35      
10 A 1510 1413 13.89      
11 A 1419 1327 12.21      
12 A 1400 1309 3.50      
13 A 1274 1192 260.84      
14 A 1174 1098 10.70      
15 A 1048 980 66.29      
16 A 1038 971 5.94      
17 A 1028 962 42.65      
18 A 965 902 65.84      
19 A 951 889 72.94      
20 A 881 824 14.13      
21 A 759 710 4.08      
22 A 733 685 0.79      
23 A 600 562 3.01      
24 A 462 432 4.94      
25 A 277 259 2.50      
26 A 181 170 12.18      
27 A 86 80 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 20312.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 18996.3 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 CID/6-31G
ABC
0.51566 0.10332 0.09030

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.040 -0.806 0.060
C2 1.322 -0.493 -0.007
C3 -0.966 0.214 0.343
C4 1.851 0.725 -0.152
C5 -2.169 0.221 -0.228
H6 1.906 -1.399 0.066
H7 -0.638 0.931 1.089
H8 2.925 0.842 -0.186
H9 1.256 1.623 -0.260
H10 -2.905 0.964 0.049
H11 -2.445 -0.518 -0.969

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.39941.40612.44202.38062.03472.10473.40142.77163.36742.6316
C21.39942.42041.33543.56981.08092.65832.09362.13204.47153.8882
C31.40612.42042.90551.33103.30591.08543.97742.69972.09952.1080
C42.44201.33542.90554.05162.13632.78821.08161.08264.76624.5462
C52.38063.56981.33104.05164.39482.14055.13203.70081.08211.0824
H62.03471.08093.30592.13634.39483.59792.47493.10885.36024.5584
H72.10472.65831.08542.78822.14053.59793.78542.42592.49483.0984
H83.40142.09363.97741.08165.13202.47493.78541.84485.83675.5951
H92.77162.13202.69971.08263.70083.10882.42591.84484.22454.3344
H103.36744.47152.09954.76621.08215.36022.49485.83674.22451.8557
H112.63163.88822.10804.54621.08244.55843.09845.59514.33441.8557

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 126.477 O1 C2 H6 109.572
O1 C3 C5 120.834 O1 C3 H7 114.682
C2 O1 C3 119.253 C2 C4 H8 119.674
C2 C4 H9 123.360 C3 C5 H10 120.577
C3 C5 H11 121.383 C4 C2 H6 123.947
C5 C3 H7 124.387 H8 C4 H9 116.954
H10 C5 H11 118.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability