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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-188.591099
Energy at 298.15K-188.592130
HF Energy-188.128063
Nuclear repulsion energy62.179514
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=FULL/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' 3019 2868 29.19      
2 A' 1797 1706 188.41      
3 A' 1396 1326 8.87      
4 A' 1085 1030 81.59      
5 A' 349 332 41.73      
6 A" 1023 972 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 4334.5 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4116.9 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=FULL/6-31G*
ABC
3.17103 0.41552 0.36738

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.366 0.000
H2 -0.305 1.430 0.000
O3 1.131 -0.053 0.000
O4 -1.093 -0.400 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10751.20621.3345
H21.10752.06511.9927
O31.20622.06512.2508
O41.33451.99272.2508

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 126.337 H2 C1 O4 109.019
O3 C1 O4 124.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability