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

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-185.622869
Energy at 298.15K-185.623957
HF Energy-185.622869
Nuclear repulsion energy59.708420
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/STO-3G
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' 3594 2935 7.32      
2 A' 1640 1339 23.62      
3 A' 1392 1137 1.68      
4 A' 1145 935 31.16      
5 A' 583 476 21.08      
6 A" 801 654 2.10      

Unscaled Zero Point Vibrational Energy (zpe) 4577.7 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 3737.7 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 HF/STO-3G
ABC
2.80663 0.38707 0.34016

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.404 0.000
H2 -0.258 1.472 0.000
O3 1.169 -0.068 0.000
O4 -1.136 -0.419 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.09901.26051.4035
H21.09902.09962.0857
O31.26052.09962.3319
O41.40352.08572.3319

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 125.577 H2 C1 O4 112.342
O3 C1 O4 122.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.170      
2 H 0.080      
3 O -0.171      
4 O -0.079      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.689 1.182 0.000 1.368
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.381 -0.738 0.000
y -0.738 -13.568 0.000
z 0.000 0.000 -14.144
Traceless
 xyz
x -3.524 -0.738 0.000
y -0.738 2.194 0.000
z 0.000 0.000 1.330
Polar
3z2-r22.660
x2-y2-3.812
xy-0.738
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.827 -0.101 0.000
y -0.101 1.137 0.000
z 0.000 0.000 0.408


<r2> (average value of r2) Å2
<r2> 35.307
(<r2>)1/2 5.942