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

using model chemistry: BLYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-189.118557
Energy at 298.15K-189.119814
HF Energy-189.118557
Nuclear repulsion energy62.994080
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 BLYP/6-311G*
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' 2955 2948 67.51      
2 A' 1417 1414 60.28      
3 A' 1321 1318 23.17      
4 A' 1219 1216 24.74      
5 A' 632 630 24.32      
6 A" 992 989 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4267.8 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 4257.1 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 BLYP/6-311G*
ABC
2.50948 0.46784 0.39433

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
H2 -0.002 1.539 0.000
O3 -1.061 -0.259 0.000
O4 1.061 -0.258 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10641.26661.2663
H21.10642.08672.0881
O31.26662.08672.1226
O41.26632.08812.1226

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 122.986 H2 C1 O4 123.150
O3 C1 O4 113.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.168      
2 H 0.176      
3 O -0.171      
4 O -0.172      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.002 2.191 0.000 2.191
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.687 -0.004 0.000
y -0.004 -14.804 0.000
z 0.000 0.000 -15.990
Traceless
 xyz
x -3.290 -0.004 0.000
y -0.004 2.534 0.000
z 0.000 0.000 0.756
Polar
3z2-r21.513
x2-y2-3.883
xy-0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.433 0.000 0.000
y 0.000 2.426 0.000
z 0.000 0.000 1.398


<r2> (average value of r2) Å2
<r2> 32.884
(<r2>)1/2 5.734