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

using model chemistry: CCD/TZVP

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-230.632809
Energy at 298.15K-230.638878
HF Energy-229.841982
Nuclear repulsion energy162.083108
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/TZVP
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 3314 3141 8.77      
2 A 3312 3140 3.96      
3 A 3255 3086 9.76      
4 A 3221 3054 5.43      
5 A 3218 3051 0.78      
6 A 3204 3037 5.50      
7 A 1749 1658 86.65      
8 A 1729 1639 138.30      
9 A 1475 1399 0.80      
10 A 1459 1383 19.49      
11 A 1397 1324 47.59      
12 A 1364 1293 4.32      
13 A 1271 1205 254.23      
14 A 1160 1100 15.56      
15 A 1027 974 37.47      
16 A 995 944 14.39      
17 A 986 935 40.61      
18 A 903 856 17.14      
19 A 822 779 76.06      
20 A 811 769 24.32      
21 A 748 709 6.90      
22 A 720 683 1.41      
23 A 590 560 2.46      
24 A 469 445 4.31      
25 A 298 282 1.53      
26 A 189 179 7.44      
27 A 98 93 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 19892.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 18857.9 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/TZVP
ABC
0.50072 0.10983 0.09508

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.037 -0.830 0.056
C2 1.282 -0.480 -0.019
C3 -0.923 0.176 0.357
C4 1.779 0.747 -0.146
C5 -2.107 0.244 -0.234
H6 1.906 -1.363 0.021
H7 -0.602 0.845 1.148
H8 2.850 0.870 -0.191
H9 1.162 1.629 -0.230
H10 -2.823 0.990 0.078
H11 -2.381 -0.448 -1.017

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.36681.37432.41332.35072.01442.07823.35942.75073.32802.6067
C21.36682.33181.33003.47301.08122.58262.07622.12354.36163.7975
C31.37432.33182.80721.32513.23791.08473.87572.60862.08532.0985
C42.41331.33002.80723.91942.12042.71131.07931.07984.61334.4153
C52.35073.47301.32513.91944.33042.12994.99693.55011.07961.0807
H62.01441.08123.23792.12044.33043.52622.43373.09345.28184.5048
H72.07822.58261.08472.71132.12993.52623.70272.37172.46913.0864
H83.35942.07623.87571.07934.99692.43373.70271.85175.68045.4579
H92.75072.12352.60861.07983.55013.09342.37171.85174.04704.1817
H103.32804.36162.08534.61331.07965.28182.46915.68044.04701.8609
H112.60673.79752.09854.41531.08074.50483.08645.45794.18171.8609

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 126.984 O1 C2 H6 110.204
O1 C3 C5 121.096 O1 C3 H7 114.864
C2 O1 C3 116.571 C2 C4 H8 118.659
C2 C4 H9 123.233 C3 C5 H10 119.918
C3 C5 H11 121.117 C4 C2 H6 122.802
C5 C3 H7 123.912 H8 C4 H9 118.091
H10 C5 H11 118.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability