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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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 CCSD=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-168.360259
Energy at 298.15K 
HF Energy-167.694837
Nuclear repulsion energy60.717164
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 CCSD=FULL/6-311+G(3df,2p)
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 3525 3525 268.74      
2 Σ 2338 2338 440.80      
3 Σ 1292 1292 169.04      
4 Xpi 580 580 1.79      
4 Xpi 580 580 1.79      
5 Xpi 324 324 65.11      
5 Xpi 324 324 65.11      

Unscaled Zero Point Vibrational Energy (zpe) 4480.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4480.9 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 CCSD=FULL/6-311+G(3df,2p)
B
0.38635

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

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 -0.022
C3 0.000 0.000 -1.173
H4 0.000 0.000 -2.233

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19952.35133.4107
N21.19951.15192.2112
C32.35131.15191.0593
H43.41072.21121.0593

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