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

using model chemistry: B97D3/6-31G**

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 B97D3/6-31G**
 hartrees
Energy at 0K-168.482084
Energy at 298.15K 
HF Energy-168.482084
Nuclear repulsion energy59.972293
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 B97D3/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3496 3496 217.02 32.26 0.23 0.37
2 Σ 2316 2316 277.25 16.06 0.17 0.29
3 Σ 1295 1295 79.72 20.54 0.28 0.43
4 Π 551 551 0.87 0.77 0.75 0.86
4 Π 551 551 0.87 0.77 0.75 0.86
5 Π 233i 233i 88.96 1.94 0.75 0.86
5 Π 233i 233i 88.96 1.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3871.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3871.9 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 B97D3/6-31G**
B
0.37668

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.191
N2 0.000 0.000 -0.017
C3 0.000 0.000 -1.192
H4 0.000 0.000 -2.257

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20842.38283.4476
N21.20841.17442.2392
C32.38281.17441.0648
H43.44762.23921.0648

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 B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.441      
2 N 0.181      
3 C 0.032      
4 H 0.228      


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 -2.841 2.841
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.349 0.000 0.000
y 0.000 -16.349 0.000
z 0.000 0.000 -13.438
Traceless
 xyz
x -1.455 0.000 0.000
y 0.000 -1.455 0.000
z 0.000 0.000 2.911
Polar
3z2-r25.821
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 1.372 0.000 0.000
y 0.000 1.372 0.000
z 0.000 0.000 5.542


<r2> (average value of r2) Å2
<r2> 34.570
(<r2>)1/2 5.880