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: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-188.596556
Energy at 298.15K-188.597801
HF Energy-188.119652
Nuclear repulsion energy62.976277
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 QCISD/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' 3145 2961 44.29      
2 A' 1495 1407 62.14      
3 A' 1328 1250 83.08      
4 A' 1180 1111 55.47      
5 A' 598 563 31.77      
6 A" 1045 984 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 4395.8 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4138.2 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 QCISD/6-31G**
ABC
2.64726 0.45788 0.39036

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
H2 -0.069 1.510 0.000
O3 1.076 -0.212 0.000
O4 -1.068 -0.291 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.09421.24711.2817
H21.09422.06792.0594
O31.24712.06792.1455
O41.28172.05942.1455

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 123.944 H2 C1 O4 119.979
O3 C1 O4 116.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability