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: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-188.570986
Energy at 298.15K-188.572193
HF Energy-188.128597
Nuclear repulsion energy62.217546
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 MP3/6-31G*
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' 3062 2874 31.80      
2 A' 1883 1768 253.08      
3 A' 1416 1329 10.52      
4 A' 1096 1029 92.90      
5 A' 544 511 40.81      
6 A" 1036 973 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 4518.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4241.0 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 MP3/6-31G*
ABC
3.21723 0.41405 0.36684

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.363 0.000
H2 -0.323 1.420 0.000
O3 1.131 -0.035 0.000
O4 -1.091 -0.415 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10531.19941.3398
H21.10532.05751.9887
O31.19942.05752.2545
O41.33981.98872.2545

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 126.397 H2 C1 O4 108.472
O3 C1 O4 125.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability