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

using model chemistry: ROMP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-152.730939
Energy at 298.15K-152.733576
HF Energy-152.297150
Nuclear repulsion energy63.090904
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/cc-pVDZ
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' 3342 3342        
2 A' 3208 3208        
3 A' 3000 3000        
4 A' 1618 1618        
5 A' 1477 1477        
6 A' 1409 1409        
7 A' 1152 1152        
8 A' 964 964        
9 A' 496 496        
10 A" 982 982        
11 A" 736 736        
12 A" 435 435        

Unscaled Zero Point Vibrational Energy (zpe) 9409.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9409.0 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 ROMP2/cc-pVDZ
ABC
2.20643 0.37543 0.32084

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
H2 0.324 1.502 0.000
C3 1.060 -0.550 0.000
O4 -1.198 0.132 0.000
H5 2.112 -0.254 0.000
H6 0.791 -1.609 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11621.44581.23562.22102.1910
H21.11622.17962.04792.50593.1462
C31.44582.17962.35861.09291.0930
O41.23562.04792.35863.33242.6439
H52.22102.50591.09293.33241.8923
H62.19103.14621.09302.64391.8923

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 121.432 C1 C3 H6 118.654
H2 C1 C3 115.990 H2 C1 O4 121.015
C3 C1 O4 122.995 H5 C3 H6 119.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability