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

using model chemistry: CCSD(T)/6-31G*

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(T)/6-31G*
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-230.510756
Energy at 298.15K-230.516721
HF Energy-229.757498
Nuclear repulsion energy160.694745
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(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3280 3155        
2 A 3279 3155        
3 A 3220 3098        
4 A 3192 3071        
5 A 3189 3069        
6 A 3171 3051        
7 A 1718 1653        
8 A 1704 1639        
9 A 1465 1410        
10 A 1447 1392        
11 A 1377 1325        
12 A 1342 1291        
13 A 1258 1210        
14 A 1149 1105        
15 A 1018 980        
16 A 977 940        
17 A 963 926        
18 A 888 854        
19 A 840 808        
20 A 825 793        
21 A 729 702        
22 A 709 682        
23 A 583 561        
24 A 455 438        
25 A 293 282        
26 A 192 185        
27 A 86 83        

Unscaled Zero Point Vibrational Energy (zpe) 19674.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 18928.7 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(T)/6-31G*
ABC
0.50195 0.10732 0.09287

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.041 -0.830 0.049
C2 1.294 -0.490 -0.010
C3 -0.926 0.194 0.343
C4 1.807 0.743 -0.150
C5 -2.139 0.238 -0.221
H6 1.908 -1.386 0.060
H7 -0.577 0.897 1.103
H8 2.886 0.865 -0.174
H9 1.194 1.633 -0.266
H10 -2.854 0.998 0.085
H11 -2.438 -0.483 -0.977

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37901.38502.43442.36922.02682.09223.38992.77313.35432.6298
C21.37902.34971.34213.51531.08862.58052.09712.14054.40723.8548
C31.38502.34972.83051.33813.25691.09193.90512.63372.10432.1185
C42.43441.34212.83053.97812.14132.69681.08671.08704.67314.4947
C52.36923.51531.33813.97814.36932.15075.06403.61311.08691.0875
H62.02681.08863.25692.14134.36933.53102.46563.11935.32484.5578
H72.09222.58051.09192.69682.15073.53103.69052.35602.49643.1137
H83.38992.09713.90511.08675.06402.46563.69051.86045.74715.5505
H92.77312.14052.63371.08703.61313.11932.35601.86044.11224.2632
H103.35434.40722.10434.67311.08695.32482.49645.74714.11221.8695
H112.62983.85482.11854.49471.08754.55783.11375.55054.26321.8695

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 126.925 O1 C2 H6 109.889
O1 C3 C5 120.916 O1 C3 H7 114.757
C2 O1 C3 116.449 C2 C4 H8 119.033
C2 C4 H9 123.229 C3 C5 H10 120.042
C3 C5 H11 121.364 C4 C2 H6 123.182
C5 C3 H7 124.205 H8 C4 H9 117.721
H10 C5 H11 118.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability