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

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-188.830938
Energy at 298.15K-188.832104
HF Energy-188.216493
Nuclear repulsion energy62.520692
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/cc-pVQZ
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' 2999 2845 34.80      
2 A' 1764 1673 236.47      
3 A' 1363 1292 7.88      
4 A' 1054 1000 79.30      
5 A' 494 468 38.89      
6 A" 1016 964 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 4345.2 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 4121.0 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/cc-pVQZ
ABC
3.28751 0.41719 0.37021

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.357 0.000
H2 -0.324 1.411 0.000
O3 1.130 -0.046 0.000
O4 -1.089 -0.398 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10311.19931.3248
H21.10312.05861.9636
O31.19932.05862.2463
O41.32481.96362.2463

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 126.741 H2 C1 O4 107.604
O3 C1 O4 125.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability