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All results from a given calculation for HCOO (formate neutral radical)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-188.563159
Energy at 298.15K-188.564331
HF Energy-188.127203
Nuclear repulsion energy61.913496
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*
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' 3043 2870 38.39      
2 A' 1792 1690 198.68      
3 A' 1391 1311 6.96      
4 A' 1073 1012 83.16      
5 A' 506 478 37.81      
6 A" 1020 962 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 4412.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4161.2 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*
ABC
3.21847 0.40922 0.36306

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.362 0.000
H2 -0.327 1.421 0.000
O3 1.139 -0.042 0.000
O4 -1.098 -0.407 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10841.20791.3402
H21.10842.07071.9836
O31.20792.07072.2658
O41.34021.98362.2658

picture of formate neutral radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 O3 126.699 H2 C1 O4 107.835
O3 C1 O4 125.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability