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: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-188.123014
Energy at 298.15K-188.124192
HF Energy-188.123014
Nuclear repulsion energy62.893230
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 LSDA/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' 2362 2318 12.48      
2 A' 1815 1781 95.78      
3 A' 1241 1218 8.91      
4 A' 863 847 98.53      
5 A' 682 669 29.97      
6 A" 821 806 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 3891.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3819.1 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 LSDA/6-31G*
ABC
5.19853 0.38410 0.35767

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.208 0.000
H2 -0.002 1.375 0.000
O3 -1.171 -0.164 0.000
O4 1.171 -0.163 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.16741.22891.2289
H21.16741.93341.9349
O31.22891.93342.3426
O41.22891.93492.3426

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 107.545 H2 C1 O4 107.674
O3 C1 O4 144.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.302      
2 H 0.241      
3 O -0.272      
4 O -0.272      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.003 1.502 0.000 1.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.053 -0.004 0.000
y -0.004 -13.952 0.000
z 0.000 0.000 -15.823
Traceless
 xyz
x -5.166 -0.004 0.000
y -0.004 3.986 0.000
z 0.000 0.000 1.180
Polar
3z2-r22.360
x2-y2-6.101
xy-0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.195 0.000 0.000
y 0.000 2.325 0.000
z 0.000 0.000 1.277


<r2> (average value of r2) Å2
<r2> 34.906
(<r2>)1/2 5.908