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All results from a given calculation for HCNO (fulminic acid)

using model chemistry: wB97X-D/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at wB97X-D/CEP-31G*
 hartrees
Energy at 0K-32.010418
Energy at 298.15K 
HF Energy-32.010418
Nuclear repulsion energy31.319616
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 wB97X-D/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 Σ 3516 3516 223.95 19.62 0.32 0.48
2 Σ 2334 2334 398.25 39.00 0.17 0.28
3 Σ 1282 1282 146.69 16.71 0.30 0.47
4 Π 553 553 1.68 0.40 0.75 0.86
4 Π 553 553 1.68 0.40 0.75 0.86
5 Π 280 280 109.86 11.21 0.75 0.86
5 Π 280 280 109.86 11.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4399.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4399.1 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 wB97X-D/CEP-31G*
B
0.37116

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.203
N2 0.000 0.000 -0.024
C3 0.000 0.000 -1.197
H4 0.000 0.000 -2.271

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.22662.39983.4732
N21.22661.17322.2466
C32.39981.17321.0734
H43.47322.24661.0734

picture of fulminic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 C3 180.000 N2 C3 H4 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.146      
2 N 0.582      
3 C -0.768      
4 H 0.332      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -3.548 3.548
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.612 0.000 0.000
y 0.000 -16.612 0.000
z 0.000 0.000 -13.299
Traceless
 xyz
x -1.657 0.000 0.000
y 0.000 -1.657 0.000
z 0.000 0.000 3.313
Polar
3z2-r26.626
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.470 0.000 0.000
y 0.000 1.470 0.000
z 0.000 0.000 6.059


<r2> (average value of r2) Å2
<r2> 29.255
(<r2>)1/2 5.409