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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-230.546374
Energy at 298.15K-230.552419
HF Energy-229.778554
Nuclear repulsion energy160.541001
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 QCISD/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 3300 3166 5.77      
2 A 3299 3165 6.28      
3 A 3237 3106 11.17      
4 A 3204 3074 5.97      
5 A 3198 3068 1.46      
6 A 3186 3056 4.97      
7 A 1733 1663 88.93      
8 A 1716 1647 146.44      
9 A 1444 1386 1.96      
10 A 1426 1368 30.08      
11 A 1362 1307 45.46      
12 A 1326 1272 3.17      
13 A 1254 1203 254.36      
14 A 1142 1096 13.18      
15 A 1016 975 37.41      
16 A 996 956 7.44      
17 A 984 944 37.07      
18 A 893 857 19.72      
19 A 873 837 32.30      
20 A 848 814 44.87      
21 A 737 708 4.27      
22 A 715 686 0.93      
23 A 585 561 2.58      
24 A 454 436 3.28      
25 A 291 279 1.53      
26 A 196 188 8.12      
27 A 92 88 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 19754.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18952.4 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 QCISD/cc-pVDZ
ABC
0.50087 0.10720 0.09268

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.042 -0.831 0.056
C2 1.288 -0.490 -0.011
C3 -0.924 0.192 0.339
C4 1.811 0.743 -0.150
C5 -2.142 0.240 -0.222
H6 1.909 -1.389 0.047
H7 -0.573 0.913 1.091
H8 2.899 0.849 -0.182
H9 1.199 1.644 -0.252
H10 -2.851 1.014 0.086
H11 -2.447 -0.497 -0.972

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37381.38032.43952.37402.02932.09603.39492.78573.36102.6375
C21.37382.34051.34683.51291.09502.57752.10202.14964.40433.8566
C31.38032.34052.83211.34233.25791.09863.91362.63882.11032.1250
C42.43951.34682.83213.98582.14402.69271.09371.09404.67554.5107
C52.37403.51291.34233.98584.37522.15375.07823.62471.09371.0947
H62.02931.09503.25792.14404.37523.54282.45813.13015.33274.5625
H72.09602.57751.09862.69272.15373.54283.69862.34072.49193.1234
H83.39492.10203.91361.09375.07822.45813.69861.87825.75845.5695
H92.78572.14962.63881.09403.62473.13012.34071.87824.11244.2894
H103.36104.40432.11034.67551.09375.33272.49195.75844.11241.8878
H112.63753.85662.12504.51071.09474.56253.12345.56954.28941.8878

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 127.456 O1 C2 H6 110.058
O1 C3 C5 121.371 O1 C3 H7 114.985
C2 O1 C3 116.387 C2 C4 H8 118.564
C2 C4 H9 123.124 C3 C5 H10 119.717
C3 C5 H11 121.044 C4 C2 H6 122.478
C5 C3 H7 123.547 H8 C4 H9 118.300
H10 C5 H11 119.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability