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

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C*V 1Σ
Energy calculated at G3MP2
 hartrees
Energy at 0K-168.365565
Energy at 298.15K-168.361518
HF Energy-167.630435
Nuclear repulsion energy61.199834
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/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 3705 3491 282.58 12.12 0.22 0.36
2 Σ 2540 2393 342.32 69.84 0.22 0.36
3 Σ 1315 1239 257.59 5.36 0.27 0.42
4 Π 645 608 51.76 4.33 0.75 0.86
4 Π 645 608 51.76 4.33 0.75 0.86
5 Π 621 585 34.07 0.05 0.75 0.86
5 Π 621 585 34.07 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5045.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4754.1 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 MP2=FULL/6-31G*
B
0.37418

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.194
N2 0.000 0.000 -0.014
C3 0.000 0.000 -1.198
H4 0.000 0.000 -2.261

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20752.39173.4545
N21.20751.18422.2470
C32.39171.18421.0628
H43.45452.24701.0628

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