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

using model chemistry: CID/aug-cc-pCVTZ

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 CID/aug-cc-pCVTZ
 hartrees
Energy at 0K-168.270240
Energy at 298.15K 
HF Energy-167.711273
Nuclear repulsion energy61.279877
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 CID/aug-cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CID/aug-cc-pCVTZ
B
0.39364

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.168
N2 0.000 0.000 -0.023
C3 0.000 0.000 -1.161
H4 0.000 0.000 -2.215

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19032.32873.3830
N21.19031.13832.1927
C32.32871.13831.0543
H43.38302.19271.0543

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