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 HCNO (fulminic acid)

using model chemistry: wB97X-D/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-168.478816
Energy at 298.15K 
HF Energy-168.478816
Nuclear repulsion energy59.070388
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/LANL2DZ
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 3562 3562 234.02 29.15 0.17 0.29
2 Σ 2288 2288 266.72 42.77 0.21 0.35
3 Σ 1184 1184 113.23 13.96 0.28 0.43
4 Π 511 511 8.50 0.24 0.75 0.86
4 Π 511 511 8.50 0.24 0.75 0.86
5 Π 413 413 111.89 10.75 0.75 0.86
5 Π 413 413 111.89 10.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4441.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4441.1 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/LANL2DZ
B
0.36558

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.215
N2 0.000 0.000 -0.033
C3 0.000 0.000 -1.204
H4 0.000 0.000 -2.266

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.24822.41993.4819
N21.24821.17172.2336
C32.41991.17171.0620
H43.48192.23361.0620

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/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.290      
2 N 0.209      
3 C -0.246      
4 H 0.327      


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 -3.865 3.865
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.782 0.000 0.000
y 0.000 -16.782 0.000
z 0.000 0.000 -14.406
Traceless
 xyz
x -1.188 0.000 0.000
y 0.000 -1.188 0.000
z 0.000 0.000 2.376
Polar
3z2-r24.753
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 1.143 0.000 0.000
y 0.000 1.143 0.000
z 0.000 0.000 6.083


<r2> (average value of r2) Å2
<r2> 35.654
(<r2>)1/2 5.971