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

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-37.623888
Energy at 298.15K-37.625064
HF Energy-37.327630
Nuclear repulsion energy32.385111
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-121G
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' 3123 3048 3220.98      
2 A' 2373 2316 5004.83      
3 A' 1358 1325 2.30      
4 A' 920 898 132.52      
5 A' 523 511 54.50      
6 A" 1061 1035 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 4679.0 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4566.7 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-121G
ABC
3.04172 0.38142 0.33892

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
H2 -0.361 1.431 0.000
O3 1.173 0.002 0.000
O4 -1.128 -0.467 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.11001.23261.4116
H21.11002.09622.0476
O31.23262.09622.3482
O41.41162.04762.3482

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 126.889 H2 C1 O4 107.992
O3 C1 O4 125.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability