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

using model chemistry: HF/cc-pVQZ

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 HF/cc-pVQZ
 hartrees
Energy at 0K-167.710883
Energy at 298.15K 
HF Energy-167.710883
Nuclear repulsion energy61.667444
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 HF/cc-pVQZ
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 3639 3306 310.04 9.49 0.22 0.36
2 Σ 2498 2269 447.82 112.89 0.13 0.24
3 Σ 1311 1191 300.38 4.56 0.23 0.37
4 Π 647 588 9.04 2.77 0.75 0.86
4 Π 647 588 9.04 2.77 0.75 0.86
5 Π 604 548 62.25 2.78 0.75 0.86
5 Π 604 548 62.25 2.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4974.6 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 4518.9 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 HF/cc-pVQZ
B
0.39881

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.162
N2 0.000 0.000 -0.028
C3 0.000 0.000 -1.150
H4 0.000 0.000 -2.203

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.18982.31243.3650
N21.18981.12252.1752
C32.31241.12251.0527
H43.36502.17521.0527

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 HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.421      
2 N 0.326      
3 C -0.098      
4 H 0.193      


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 -4.228 4.228
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.733 0.000 0.000
y 0.000 -16.733 0.000
z 0.000 0.000 -13.800
Traceless
 xyz
x -1.467 0.000 0.000
y 0.000 -1.467 0.000
z 0.000 0.000 2.933
Polar
3z2-r25.866
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 2.039 0.000 0.000
y 0.000 2.039 0.000
z 0.000 0.000 5.583


<r2> (average value of r2) Å2
<r2> 33.441
(<r2>)1/2 5.783