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

using model chemistry: CCD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-188.667625
Energy at 298.15K-188.668839
HF Energy-188.179738
Nuclear repulsion energy62.529459
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/6-311G**
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' 3010 2875 41.89      
2 A' 1868 1784 276.51      
3 A' 1404 1341 12.96      
4 A' 1078 1030 92.85      
5 A' 545 521 43.56      
6 A" 1041 994 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 4473.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4272.3 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/6-311G**
ABC
3.27168 0.41740 0.37017

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.358 0.000
H2 -0.337 1.413 0.000
O3 1.127 -0.028 0.000
O4 -1.085 -0.417 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10761.19121.3330
H21.10762.05431.9770
O31.19122.05432.2454
O41.33301.97702.2454

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 126.627 H2 C1 O4 107.838
O3 C1 O4 125.535
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability