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

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.063650
Nuclear repulsion energy32.042125
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 AM1
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 3416 3257 566.81      
2 Σ 2565 2446 426.94      
3 Σ 1589 1515 225.20      
4 Π 649 619 86.53      
4 Π 649 619 86.52      
5 Π 267 255 108.26      
5 Π 267 255 108.27      

Unscaled Zero Point Vibrational Energy (zpe) 4701.2 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4482.6 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 AM1
B
0.38771

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.171
N2 0.000 0.000 -0.009
C3 0.000 0.000 -1.177
H4 0.000 0.000 -2.238

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.17962.34783.4083
N21.17961.16812.2287
C32.34781.16811.0605
H43.40832.22871.0605

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