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All results from a given calculation for CH2CHO (Vinyloxy radical)

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-152.509882
Energy at 298.15K-152.512551
HF Energy-152.211474
Nuclear repulsion energy62.360409
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 ROMP2/6-31G
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' 3319 3319        
2 A' 3197 3197        
3 A' 3068 3068        
4 A' 1528 1528        
5 A' 1469 1469        
6 A' 1317 1317        
7 A' 1073 1073        
8 A' 963 963        
9 A' 499 499        
10 A" 967 967        
11 A" 788 788        
12 A" 482 482        

Unscaled Zero Point Vibrational Energy (zpe) 9334.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9334.4 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 ROMP2/6-31G
ABC
2.16131 0.36882 0.31506

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.439 0.000
H2 0.220 1.517 0.000
C3 1.096 -0.473 0.000
O4 -1.228 0.044 0.000
H5 2.125 -0.123 0.000
H6 0.906 -1.543 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10021.42611.29052.19792.1797
H21.10022.17452.06632.51363.1364
C31.42612.17452.38131.08661.0870
O41.29052.06632.38133.35732.6596
H52.19792.51361.08663.35731.8716
H62.17973.13641.08702.65961.8716

picture of Vinyloxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 121.437 C1 C3 H6 119.686
H2 C1 C3 118.226 H2 C1 O4 119.390
C3 C1 O4 122.385 H5 C3 H6 118.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability