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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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 B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-168.494832
Energy at 298.15K 
HF Energy-168.299280
Nuclear repulsion energy60.349601
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 B2PLYP=FULLultrafine/6-311G**
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 3532 3532 258.85 28.40 0.26 0.41
2 Σ 2296 2296 376.95 14.30 0.08 0.15
3 Σ 1296 1296 83.24 26.40 0.29 0.45
4 Π 561 561 1.40 0.22 0.75 0.86
4 Π 561 561 1.40 0.22 0.75 0.86
5 Π 106i 106i 86.93 4.56 0.75 0.86
5 Π 106i 106i 86.93 4.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4017.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4017.2 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 B2PLYP=FULLultrafine/6-311G**
B
0.38141

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.183
N2 0.000 0.000 -0.017
C3 0.000 0.000 -1.185
H4 0.000 0.000 -2.244

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19982.36793.4269
N21.19981.16812.2271
C32.36791.16811.0590
H43.42692.22711.0590

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 B2PLYP=FULLultrafine/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.330      
2 N 0.084      
3 C 0.042      
4 H 0.204      


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 -2.972 2.972
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.711 0.000 0.000
y 0.000 -16.711 0.000
z 0.000 0.000 -14.070
Traceless
 xyz
x -1.320 0.000 0.000
y 0.000 -1.320 0.000
z 0.000 0.000 2.641
Polar
3z2-r25.281
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 1.457 0.000 0.000
y 0.000 1.457 0.000
z 0.000 0.000 5.797


<r2> (average value of r2) Å2
<r2> 34.540
(<r2>)1/2 5.877