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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-188.343132
Energy at 298.15K-188.344333
HF Energy-188.033631
Nuclear repulsion energy60.665903
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 CCD/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' 3059 2935 190.79      
2 A' 2013 1932 1134.24      
3 A' 1391 1335 3.62      
4 A' 989 948 99.02      
5 A' 557 535 47.30      
6 A" 1024 983 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 4516.6 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 4333.7 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 CCD/6-31G
ABC
3.08282 0.39180 0.34762

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.377 0.000
H2 -0.327 1.432 0.000
O3 1.159 -0.015 0.000
O4 -1.118 -0.447 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10421.22311.3889
H21.10422.07322.0389
O31.22312.07322.3172
O41.38892.03892.3172

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 125.882 H2 C1 O4 109.200
O3 C1 O4 124.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability