return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-311G**

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/6-311G**
Rotational Constants (cm-1) from geometry optimized at CCD/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-230.612718
Energy at 298.15K-230.618809
HF Energy-229.820217
Nuclear repulsion energy161.720076
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/6-311G**
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 3297 3149 11.23      
2 A 3296 3148 3.11      
3 A 3237 3092 11.32      
4 A 3205 3061 5.79      
5 A 3200 3057 1.27      
6 A 3186 3043 6.05      
7 A 1741 1662 87.91      
8 A 1724 1646 136.01      
9 A 1461 1396 1.88      
10 A 1444 1379 25.25      
11 A 1380 1318 51.00      
12 A 1345 1284 3.54      
13 A 1269 1212 246.36      
14 A 1155 1103 15.25      
15 A 1024 978 36.16      
16 A 1004 959 10.17      
17 A 993 948 39.49      
18 A 902 862 18.24      
19 A 875 836 43.02      
20 A 856 818 49.90      
21 A 748 715 5.54      
22 A 725 692 1.22      
23 A 588 562 2.75      
24 A 464 443 4.02      
25 A 297 283 1.62      
26 A 194 185 8.20      
27 A 94 90 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 19850.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18959.0 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/6-311G**
ABC
0.49980 0.10928 0.09454

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.037 -0.831 0.051
C2 1.283 -0.483 -0.017
C3 -0.921 0.175 0.355
C4 1.785 0.748 -0.147
C5 -2.116 0.246 -0.229
H6 1.907 -1.369 0.034
H7 -0.591 0.853 1.139
H8 2.861 0.871 -0.182
H9 1.165 1.632 -0.242
H10 -2.828 0.999 0.086
H11 -2.398 -0.452 -1.010

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.36671.37332.41962.35802.01752.08033.36912.75693.33782.6156
C21.36672.32991.33613.48251.08532.57502.08592.13034.37113.8123
C31.37332.32992.81161.33173.23831.08863.88302.61422.09472.1060
C42.41961.33612.81163.93432.12862.70351.08341.08374.62594.4366
C52.35803.48251.33173.93434.34332.13755.01633.56241.08361.0845
H62.01751.08533.23832.12864.34333.52102.44423.10395.29484.5238
H72.08032.57501.08862.70352.13753.52103.69582.36602.47743.0967
H83.36912.08593.88301.08345.01632.44423.69581.85965.69685.4856
H92.75692.13032.61421.08373.56243.10392.36601.85964.05664.1991
H103.33784.37112.09474.62591.08365.29482.47745.69684.05661.8690
H112.61563.81232.10604.43661.08454.52383.09675.48564.19911.8690

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 127.069 O1 C2 H6 110.201
O1 C3 C5 121.310 O1 C3 H7 114.847
C2 O1 C3 116.488 C2 C4 H8 118.746
C2 C4 H9 123.033 C3 C5 H10 119.934
C3 C5 H11 120.957 C4 C2 H6 122.723
C5 C3 H7 123.739 H8 C4 H9 118.206
H10 C5 H11 119.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability