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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-188.036008
Energy at 298.15K-188.037292
HF Energy-188.036008
Nuclear repulsion energy62.045581
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/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' 3299 2978 17.02      
2 A' 1871 1689 305.23      
3 A' 1496 1351 5.82      
4 A' 1128 1018 138.99      
5 A' 633 572 55.91      
6 A" 1117 1008 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 4771.3 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 4308.1 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/6-31G
ABC
3.16394 0.41232 0.36478

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.373 0.000
H2 -0.296 1.411 0.000
O3 1.130 -0.030 0.000
O4 -1.093 -0.427 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.07951.20011.3550
H21.07952.02782.0038
O31.20012.02782.2590
O41.35502.00382.2590

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 125.545 H2 C1 O4 110.276
O3 C1 O4 124.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.542      
2 H 0.219      
3 O -0.478      
4 O -0.283      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.654 2.198 0.000 2.751
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.561 -1.248 0.000
y -1.248 -14.724 0.000
z 0.000 0.000 -16.088
Traceless
 xyz
x -6.155 -1.248 0.000
y -1.248 4.100 0.000
z 0.000 0.000 2.055
Polar
3z2-r24.110
x2-y2-6.837
xy-1.248
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.964 -0.174 0.000
y -0.174 1.842 0.000
z 0.000 0.000 0.959


<r2> (average value of r2) Å2
<r2> 35.072
(<r2>)1/2 5.922