return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-188.316867
Energy at 298.15K-188.318088
HF Energy-188.034585
Nuclear repulsion energy60.981918
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 CID/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' 3125 2923 88.84      
2 A' 1929 1804 691.87      
3 A' 1417 1325 4.20      
4 A' 1025 958 107.75      
5 A' 573 536 48.33      
6 A" 1041 973 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 4554.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4259.4 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 CID/6-31G
ABC
3.10118 0.39651 0.35156

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.376 0.000
H2 -0.318 1.427 0.000
O3 1.152 -0.020 0.000
O4 -1.113 -0.440 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.09761.21861.3801
H21.09762.06292.0293
O31.21862.06292.3035
O41.38012.02932.3035

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 125.820 H2 C1 O4 109.448
O3 C1 O4 124.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability