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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-37.420717
Energy at 298.15K-37.422005
HF Energy-37.420717
Nuclear repulsion energy33.796712
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 HF/CEP-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' 3275 2941 63.60      
2 A' 1995 1791 462.74      
3 A' 1490 1338 18.34      
4 A' 1185 1064 148.60      
5 A' 631 566 52.55      
6 A" 1132 1016 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 4853.3 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 4358.3 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 HF/CEP-31G*
ABC
3.19856 0.42156 0.37247

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.367 0.000
H2 -0.316 1.417 0.000
O3 1.120 -0.031 0.000
O4 -1.080 -0.421 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.09641.18841.3369
H21.09642.03921.9899
O31.18842.03922.2342
O41.33691.98992.2342

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 126.334 H2 C1 O4 109.337
O3 C1 O4 124.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.049      
2 H 0.175      
3 O -0.194      
4 O -0.030      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.842 1.932 0.000 2.669
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.236 -1.073 0.000
y -1.073 -14.480 0.000
z 0.000 0.000 -15.970
Traceless
 xyz
x -5.011 -1.073 0.000
y -1.073 3.623 0.000
z 0.000 0.000 1.389
Polar
3z2-r22.778
x2-y2-5.756
xy-1.073
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.856 -0.096 0.000
y -0.096 1.967 0.000
z 0.000 0.000 1.381


<r2> (average value of r2) Å2
<r2> 28.790
(<r2>)1/2 5.366