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: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-188.321899
Energy at 298.15K-188.323101
HF Energy-188.034281
Nuclear repulsion energy60.899142
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 CISD/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' 3113 2919 64.09      
2 A' 1856 1741 542.59      
3 A' 1408 1321 3.21      
4 A' 1015 952 101.48      
5 A' 552 517 47.95      
6 A" 1030 966 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 4486.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 4207.7 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 CISD/6-31G
ABC
3.09552 0.39553 0.35072

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.376 0.000
H2 -0.313 1.429 0.000
O3 1.155 -0.027 0.000
O4 -1.116 -0.434 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.09791.22321.3788
H21.09792.06702.0284
O31.22322.06702.3065
O41.37882.02842.3065

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 125.799 H2 C1 O4 109.446
O3 C1 O4 124.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability