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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-152.795147
Energy at 298.15K-152.797709
HF Energy-152.313644
Nuclear repulsion energy63.958434
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 MP2/6-31G(2df,p)
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' 3370 3183 0.65      
2 A' 3234 3054 1.31      
3 A' 2964 2799 110.91      
4 A' 2013 1901 463.04      
5 A' 1483 1400 12.98      
6 A' 1447 1367 8.67      
7 A' 1143 1079 57.74      
8 A' 945 893 9.66      
9 A' 498 471 14.19      
10 A" 1089 1028 6.31      
11 A" 683 646 36.25      
12 A" 365 345 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 9616.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9082.4 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 MP2/6-31G(2df,p)
ABC
2.30577 0.37966 0.32599

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
H2 0.402 1.461 0.000
C3 1.027 -0.612 0.000
O4 -1.170 0.207 0.000
H5 2.077 -0.358 0.000
H6 0.717 -1.647 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11021.46051.19012.21992.1934
H21.11022.16522.01082.47223.1236
C31.46052.16522.34471.08021.0802
O41.19012.01082.34473.29552.6452
H52.21992.47221.08023.29551.8739
H62.19343.12361.08022.64521.8739

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 121.067 C1 C3 H6 118.621
H2 C1 C3 114.067 H2 C1 O4 121.844
C3 C1 O4 124.088 H5 C3 H6 120.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability