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

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-168.118490
Energy at 298.15K 
HF Energy-167.628746
Nuclear repulsion energy59.923607
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/6-31G**
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 3572 3331 239.48      
2 Σ 2348 2190 299.04      
3 Σ 1274 1188 131.70      
4 Xpi 560 522 0.52      
4 Xpi 560 522 0.52      
5 Xpi 113 105 80.58      
5 Xpi 113 105 80.59      

Unscaled Zero Point Vibrational Energy (zpe) 4269.4 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3981.7 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/6-31G**
B
0.37623

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.195
N2 0.000 0.000 -0.024
C3 0.000 0.000 -1.190
H4 0.000 0.000 -2.250

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.21922.38433.4446
N21.21921.16512.2254
C32.38431.16511.0603
H43.44462.22541.0603

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