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

using model chemistry: CCD/aug-cc-pVDZ

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 CCD/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCD/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-230.580672
Energy at 298.15K-230.586734
HF Energy-229.791621
Nuclear repulsion energy160.532882
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 CCD/aug-cc-pVDZ
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 3294 3177 8.56      
2 A 3293 3176 3.52      
3 A 3239 3124 7.92      
4 A 3200 3087 5.68      
5 A 3193 3080 0.84      
6 A 3182 3069 2.89      
7 A 1728 1667 91.04      
8 A 1708 1647 148.61      
9 A 1444 1393 1.26      
10 A 1427 1377 22.30      
11 A 1361 1313 37.06      
12 A 1330 1283 3.22      
13 A 1246 1202 252.74      
14 A 1136 1095 13.42      
15 A 1009 973 46.59      
16 A 987 952 10.54      
17 A 975 940 45.91      
18 A 902 870 40.42      
19 A 886 854 14.14      
20 A 868 838 44.52      
21 A 738 712 7.80      
22 A 713 688 2.59      
23 A 581 561 2.74      
24 A 458 442 3.96      
25 A 296 285 1.31      
26 A 192 185 7.18      
27 A 91 88 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 19738.1 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 19037.4 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 CCD/aug-cc-pVDZ
ABC
0.49157 0.10784 0.09320

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.037 -0.839 0.057
C2 1.293 -0.488 -0.019
C3 -0.927 0.179 0.354
C4 1.795 0.755 -0.148
C5 -2.131 0.245 -0.232
H6 1.924 -1.379 0.023
H7 -0.591 0.870 1.136
H8 2.879 0.877 -0.192
H9 1.169 1.646 -0.230
H10 -2.842 1.010 0.085
H11 -2.424 -0.462 -1.012

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37761.38412.43702.37622.03402.09553.39222.77723.36042.6430
C21.37762.34741.34653.50841.09272.59322.09922.14774.39963.8478
C31.38412.34742.82721.34163.26521.09633.90752.62442.10582.1261
C42.43701.34652.82723.96032.14452.71201.09151.09194.65054.4756
C52.37623.50841.34163.96034.37582.15325.05003.58561.09181.0926
H62.03401.09273.26522.14454.37583.55242.45873.12785.33204.5628
H72.09552.59321.09632.71202.15323.55243.71522.35892.48873.1225
H83.39222.09923.90751.09155.05002.45873.71521.87515.72965.5307
H92.77722.14772.62441.09193.58563.12782.35891.87514.07404.2392
H103.36044.39962.10584.65051.09185.33202.48875.72964.07401.8833
H112.64303.84782.12614.47561.09264.56283.12255.53074.23921.8833

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 126.919 O1 C2 H6 110.321
O1 C3 C5 121.326 O1 C3 H7 114.816
C2 O1 C3 116.420 C2 C4 H8 118.494
C2 C4 H9 123.134 C3 C5 H10 119.496
C3 C5 H11 121.381 C4 C2 H6 122.751
C5 C3 H7 123.758 H8 C4 H9 118.363
H10 C5 H11 119.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability