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

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-188.715516
Energy at 298.15K-188.716665
HF Energy-188.195155
Nuclear repulsion energy62.032998
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 MP4/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' 2979 2868        
2 A' 1703 1640        
3 A' 1370 1319        
4 A' 1032 994        
5 A' 482 464        
6 A" 993 956        

Unscaled Zero Point Vibrational Energy (zpe) 4279.2 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 4120.5 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 MP4/TZVP
ABC
3.17058 0.41295 0.36536

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.367 0.000
H2 -0.318 1.427 0.000
O3 1.135 -0.050 0.000
O4 -1.095 -0.404 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10661.20871.3387
H21.10662.07091.9885
O31.20872.07092.2577
O41.33871.98852.2577

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 126.820 H2 C1 O4 108.441
O3 C1 O4 124.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability