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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-168.353253
Energy at 298.15K-168.349212
HF Energy-167.629777
Nuclear repulsion energy61.387786
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 CBS-Q
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 3689 3689 287.26      
2 Σ 2533 2533 353.49      
3 Σ 1324 1324 277.21      
4 Π 638 638 5.56      
4 Π 638 638 5.56      
5 Π 594 594 73.04      
5 Π 594 594 73.04      

Unscaled Zero Point Vibrational Energy (zpe) 5005.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5005.0 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 CBS-Q
B
0.37660

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.167
N2 0.000 0.000 -0.026
C3 0.000 0.000 -1.156
H4 0.000 0.000 -2.214

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19282.32313.3811
N21.19281.13032.1883
C32.32311.13031.0580
H43.38112.18831.0580

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