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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-187.372054
Energy at 298.15K-187.373259
HF Energy-187.070389
Nuclear repulsion energy60.600891
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 MP2/3-21G
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' 3027 2889 322.00      
2 A' 2160 2061 1251.85      
3 A' 1404 1340 3.05      
4 A' 944 901 82.60      
5 A' 562 537 37.57      
6 A" 1069 1020 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 4582.8 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4374.2 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 MP2/3-21G
ABC
3.20602 0.38630 0.34476

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.368 0.000
H2 -0.381 1.403 0.000
O3 1.166 0.011 0.000
O4 -1.119 -0.462 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10281.21951.3930
H21.10282.08102.0054
O31.21952.08102.3334
O41.39302.00542.3334

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 127.227 H2 C1 O4 106.354
O3 C1 O4 126.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability