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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-152.728904
Energy at 298.15K-152.731505
HF Energy-152.298702
Nuclear repulsion energy63.511926
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 MP4/6-31G*
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' 3313 3163        
2 A' 3193 3049        
3 A' 2950 2817        
4 A' 1759 1679        
5 A' 1492 1425        
6 A' 1447 1381        
7 A' 1150 1098        
8 A' 967 923        
9 A' 506 483        
10 A" 1037 990        
11 A" 693 662        
12 A" 411 393        

Unscaled Zero Point Vibrational Energy (zpe) 9458.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9031.1 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 MP4/6-31G*
ABC
2.24825 0.37820 0.32374

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
H2 0.352 1.487 0.000
C3 1.045 -0.575 0.000
O4 -1.185 0.163 0.000
H5 2.096 -0.297 0.000
H6 0.766 -1.625 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11291.45021.21532.21882.1935
H21.11292.17502.02862.49493.1389
C31.45022.17502.34911.08701.0865
O41.21532.02862.34913.31332.6460
H52.21882.49491.08703.31331.8794
H62.19353.13891.08652.64601.8794

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 121.304 C1 C3 H6 119.000
H2 C1 C3 115.479 H2 C1 O4 121.166
C3 C1 O4 123.355 H5 C3 H6 119.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability