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

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.037311
HF Energy0.037311
Nuclear repulsion energy47.703285
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 PM6
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 2845 3023 629.42      
2 Σ 2394 2543 451.30      
3 Σ 1392 1479 228.26      
4 Π 780 829 154.83      
4 Π 780 829 154.83      
5 Π 476 506 64.13      
5 Π 476 506 64.13      

Unscaled Zero Point Vibrational Energy (zpe) 4572.0 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 4857.3 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 PM6
B
0.39062

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.172
N2 0.000 0.000 -0.019
C3 0.000 0.000 -1.171
H4 0.000 0.000 -2.217

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19152.34273.3887
N21.19151.15112.1972
C32.34271.15111.0461
H43.38872.19721.0461

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 PM6 Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.380      
2 N 0.588      
3 C -0.481      
4 H 0.273      


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 -1.843 1.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.392 0.000 0.000
y 0.000 0.392 0.000
z 0.000 0.000 7.154


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000