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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-230.538064
Energy at 298.15K-230.544136
HF Energy-229.779078
Nuclear repulsion energy160.798782
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/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 3309 3166 5.92      
2 A 3308 3165 5.26      
3 A 3244 3103 11.17      
4 A 3212 3073 5.13      
5 A 3207 3068 1.57      
6 A 3192 3054 5.92      
7 A 1750 1674 88.00      
8 A 1734 1659 137.53      
9 A 1450 1387 1.89      
10 A 1432 1370 31.83      
11 A 1368 1309 46.19      
12 A 1332 1274 2.86      
13 A 1266 1211 246.28      
14 A 1150 1100 14.54      
15 A 1022 978 35.54      
16 A 1003 960 7.20      
17 A 990 947 35.39      
18 A 901 862 22.32      
19 A 885 847 31.05      
20 A 861 824 45.61      
21 A 743 711 4.38      
22 A 720 689 0.91      
23 A 587 562 2.66      
24 A 458 438 3.49      
25 A 293 280 1.53      
26 A 194 186 7.95      
27 A 92 88 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 19851.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18991.9 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/cc-pVDZ
ABC
0.49963 0.10773 0.09316

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.040 -0.831 0.055
C2 1.286 -0.488 -0.014
C3 -0.923 0.186 0.344
C4 1.804 0.745 -0.149
C5 -2.135 0.242 -0.225
H6 1.911 -1.384 0.040
H7 -0.580 0.896 1.109
H8 2.891 0.855 -0.184
H9 1.189 1.644 -0.247
H10 -2.846 1.012 0.086
H11 -2.434 -0.483 -0.987

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37121.37772.43482.37062.02812.09383.39032.78063.35742.6346
C21.37122.33671.34433.50381.09482.57942.10012.14684.39623.8452
C31.37772.33672.82751.33993.25451.09853.90862.63432.10852.1224
C42.43481.34432.82753.97172.14082.69991.09331.09364.66334.4917
C52.37063.50381.33993.97174.36882.15055.06363.60791.09331.0943
H62.02811.09483.25452.14084.36883.54202.45493.12685.32674.5553
H72.09382.57941.09852.69992.15053.54203.70442.35122.48863.1202
H83.39032.10013.90861.09335.06362.45493.70441.87715.74535.5497
H92.78062.14682.63431.09363.60793.12682.35121.87714.09754.2669
H103.35744.39622.10854.66331.09335.32672.48865.74534.09751.8867
H112.63463.84522.12244.49171.09434.55533.12025.54974.26691.8867

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 127.439 O1 C2 H6 110.154
O1 C3 C5 121.450 O1 C3 H7 115.005
C2 O1 C3 116.437 C2 C4 H8 118.620
C2 C4 H9 123.105 C3 C5 H10 119.776
C3 C5 H11 121.030 C4 C2 H6 122.399
C5 C3 H7 123.447 H8 C4 H9 118.265
H10 C5 H11 119.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability