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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-28.738098
Energy at 298.15K-28.740557
HF Energy-28.369841
Nuclear repulsion energy34.424311
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/CEP-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' 3349 3180 8.96      
2 A' 3215 3052 4.90      
3 A' 3003 2851 134.23      
4 A' 1966 1866 488.72      
5 A' 1487 1412 15.20      
6 A' 1421 1349 5.50      
7 A' 1136 1078 64.88      
8 A' 939 891 7.46      
9 A' 489 464 14.72      
10 A" 1055 1001 3.19      
11 A" 611 580 77.27      
12 A" 333 317 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 9501.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9020.8 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/CEP-31G*
ABC
2.22504 0.36597 0.31428

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.438 0.000
H2 0.399 1.483 0.000
C3 1.047 -0.627 0.000
O4 -1.190 0.212 0.000
H5 2.111 -0.372 0.000
H6 0.727 -1.672 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11901.49301.21112.26092.2320
H21.11902.20692.03502.52413.1725
C31.49302.20692.38881.09401.0935
O41.21112.03502.38883.35202.6882
H52.26092.52411.09403.35201.8987
H62.23203.17251.09352.68821.8987

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 121.068 C1 C3 H6 118.487
H2 C1 C3 114.569 H2 C1 O4 121.651
C3 C1 O4 123.780 H5 C3 H6 120.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability