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

using model chemistry: CID/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-168.077150
Energy at 298.15K 
HF Energy-167.644088
Nuclear repulsion energy60.627036
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/cc-pVDZ
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 3597 3324 296.64      
2 Σ 2412 2229 436.65      
3 Σ 1354 1251 178.65      
4 Xpi 600 555 0.11      
4 Xpi 600 555 0.11      
5 Xpi 294 272 84.11      
5 Xpi 294 272 84.11      

Unscaled Zero Point Vibrational Energy (zpe) 4575.8 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 4228.1 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 CID/cc-pVDZ
B
0.38514

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.178
N2 0.000 0.000 -0.018
C3 0.000 0.000 -1.176
H4 0.000 0.000 -2.244

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19562.35443.4225
N21.19561.15882.2269
C32.35441.15881.0681
H43.42252.22691.0681

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