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

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-188.573067
Energy at 298.15K-188.574240
HF Energy-188.127388
Nuclear repulsion energy61.969652
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 MP2=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' 3042 2867 38.38      
2 A' 1797 1693 199.10      
3 A' 1391 1311 7.06      
4 A' 1075 1013 82.13      
5 A' 506 477 37.89      
6 A" 1022 963 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 4416.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4160.8 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 MP2=FULL/6-31G*
ABC
3.22843 0.40983 0.36367

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.361 0.000
H2 -0.323 1.420 0.000
O3 1.139 -0.047 0.000
O4 -1.099 -0.402 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10651.21021.3379
H21.10652.07071.9800
O31.21022.07072.2663
O41.33791.98002.2663

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 126.659 H2 C1 O4 107.817
O3 C1 O4 125.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability