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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-152.698150
Energy at 298.15K-152.700793
HF Energy-152.283331
Nuclear repulsion energy63.275745
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' 3362 3362        
2 A' 3238 3238        
3 A' 3041 3041        
4 A' 1602 1602        
5 A' 1517 1517        
6 A' 1438 1438        
7 A' 1174 1174        
8 A' 986 986        
9 A' 505 505        
10 A" 977 977        
11 A" 742 742        
12 A" 442 442        

Unscaled Zero Point Vibrational Energy (zpe) 9511.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9511.9 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
2.21286 0.37860 0.32329

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 0.435 0.000
H2 0.290 1.501 0.000
C3 1.063 -0.528 0.000
O4 -1.198 0.108 0.000
H5 2.102 -0.224 0.000
H6 0.817 -1.582 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10471.43411.24202.20322.1762
H21.10472.17112.03812.50213.1279
C31.43412.17112.34901.08311.0828
O41.24202.03812.34903.31742.6302
H52.20322.50211.08313.31741.8705
H62.17623.12791.08282.63021.8705

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 121.528 C1 C3 H6 119.024
H2 C1 C3 116.963 H2 C1 O4 120.454
C3 C1 O4 122.583 H5 C3 H6 119.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability