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: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-188.593851
Energy at 298.15K-188.595019
HF Energy-188.134789
Nuclear repulsion energy61.937163
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/6-31+G**
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' 3074 2888 35.07      
2 A' 1759 1652 253.63      
3 A' 1381 1297 8.23      
4 A' 1066 1002 98.84      
5 A' 498 467 41.76      
6 A" 1013 952 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 4395.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4128.3 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/6-31+G**
ABC
3.19320 0.41058 0.36380

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.365 0.000
H2 -0.311 1.421 0.000
O3 1.138 -0.054 0.000
O4 -1.100 -0.398 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10081.21311.3386
H21.10082.06791.9829
O31.21312.06792.2643
O41.33861.98292.2643

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 126.614 H2 C1 O4 108.366
O3 C1 O4 125.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability