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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-230.544669
Energy at 298.15K-230.550722
HF Energy-229.778709
Nuclear repulsion energy160.618329
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 CCSD/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 3302 3128 5.72      
2 A 3301 3127 6.09      
3 A 3239 3069 11.08      
4 A 3206 3037 5.81      
5 A 3200 3032 1.42      
6 A 3188 3020 4.98      
7 A 1737 1646 87.48      
8 A 1720 1630 146.64      
9 A 1446 1370 1.96      
10 A 1428 1352 30.74      
11 A 1364 1292 46.16      
12 A 1327 1257 3.05      
13 A 1258 1192 254.53      
14 A 1145 1085 13.63      
15 A 1018 964 36.92      
16 A 998 946 7.45      
17 A 986 934 36.63      
18 A 896 849 19.88      
19 A 875 829 32.53      
20 A 851 806 45.14      
21 A 739 700 4.29      
22 A 717 679 0.89      
23 A 586 555 2.59      
24 A 455 431 3.33      
25 A 292 276 1.54      
26 A 195 185 8.09      
27 A 92 87 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 19780.0 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 18737.6 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 CCSD/cc-pVDZ
ABC
0.50070 0.10734 0.09281

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.041 -0.831 0.056
C2 1.287 -0.489 -0.012
C3 -0.923 0.191 0.340
C4 1.809 0.744 -0.150
C5 -2.140 0.240 -0.222
H6 1.910 -1.388 0.045
H7 -0.575 0.909 1.095
H8 2.897 0.850 -0.183
H9 1.197 1.644 -0.251
H10 -2.849 1.014 0.086
H11 -2.444 -0.494 -0.975

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37271.37942.43822.37312.02882.09533.39342.78423.36002.6368
C21.37272.33911.34623.51041.09492.57772.10162.14894.40193.8536
C31.37942.33912.83071.34173.25661.09853.91212.63752.10982.1243
C42.43821.34622.83073.98232.14292.69421.09361.09394.67224.5062
C52.37313.51041.34173.98234.37332.15275.07453.62061.09361.0945
H62.02881.09493.25662.14294.37333.54252.45703.12915.33094.5606
H72.09532.57771.09852.69422.15273.54253.69982.34282.49063.1223
H83.39342.10163.91211.09365.07452.45703.69981.87795.75505.5647
H92.78422.14892.63751.09393.62063.12912.34281.87794.10864.2841
H103.36004.40192.10984.67221.09365.33092.49065.75504.10861.8875
H112.63683.85362.12434.50621.09454.56063.12235.56474.28411.8875

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 127.460 O1 C2 H6 110.094
O1 C3 C5 121.402 O1 C3 H7 115.003
C2 O1 C3 116.405 C2 C4 H8 118.578
C2 C4 H9 123.113 C3 C5 H10 119.729
C3 C5 H11 121.040 C4 C2 H6 122.438
C5 C3 H7 123.499 H8 C4 H9 118.297
H10 C5 H11 119.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability