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

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-188.746938
Energy at 298.15K-188.748018
HF Energy-188.196924
Nuclear repulsion energy62.558707
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/TZVP
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' 3020 2862 32.16      
2 A' 1774 1681 222.77      
3 A' 1405 1331 8.28      
4 A' 1074 1018 101.61      
5 A' 389 368 49.61      
6 A" 1025 972 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 4343.5 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 4115.4 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/TZVP
ABC
3.16389 0.42225 0.37253

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.368 0.000
H2 -0.303 1.427 0.000
O3 1.121 -0.052 0.000
O4 -1.084 -0.402 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10201.19741.3294
H21.10202.05361.9893
O31.19742.05362.2327
O41.32941.98932.2327

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 109.450
O3 C1 O4 124.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability