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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-188.570702
Energy at 298.15K-188.571876
HF Energy-188.129105
Nuclear repulsion energy61.940348
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 MP2/6-31G**
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' 3061 2866 39.56      
2 A' 1795 1681 200.83      
3 A' 1394 1305 8.19      
4 A' 1072 1004 80.78      
5 A' 503 471 38.08      
6 A" 1023 958 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 4423.4 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 4142.5 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 MP2/6-31G**
ABC
3.23364 0.40911 0.36316

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.362 0.000
H2 -0.325 1.416 0.000
O3 1.140 -0.045 0.000
O4 -1.100 -0.403 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10291.21081.3393
H21.10292.06931.9765
O31.21082.06932.2683
O41.33931.97652.2683

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 126.796 H2 C1 O4 107.663
O3 C1 O4 125.541
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability