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

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-168.208025
Energy at 298.15K 
HF Energy-167.665566
Nuclear repulsion energy60.019066
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 QCISD(T)/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 3480 3350        
2 Σ 2273 2188        
3 Σ 1262 1215        
4 Xpi 547 527        
4 Xpi 547 527        
5 Xpi 279i 269i        
5 Xpi 279i 269i        

Unscaled Zero Point Vibrational Energy (zpe) 3775.4 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 3635.0 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 QCISD(T)/6-311G*
B
0.37732

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.190
N2 0.000 0.000 -0.018
C3 0.000 0.000 -1.190
H4 0.000 0.000 -2.257

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20792.38043.4468
N21.20791.17252.2389
C32.38041.17251.0664
H43.44682.23891.0664

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