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

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-188.799074
Energy at 298.15K-188.800104
HF Energy-188.205367
Nuclear repulsion energy62.583555
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 CCSD/aug-cc-pVTZ
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' 2987 2855 24.86      
2 A' 1774 1695 252.21      
3 A' 1370 1309 9.11      
4 A' 1059 1012 81.18      
5 A' 343 328 45.30      
6 A" 1024 979 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 4278.0 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4088.9 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 CCSD/aug-cc-pVTZ
ABC
3.24248 0.41979 0.37167

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.360 0.000
H2 -0.314 1.418 0.000
O3 1.125 -0.048 0.000
O4 -1.086 -0.400 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10351.19701.3258
H21.10352.05451.9754
O31.19702.05452.2393
O41.32581.97542.2393

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 126.475 H2 C1 O4 108.457
O3 C1 O4 125.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability