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

using model chemistry: CCSD=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-168.355684
Energy at 298.15K 
HF Energy-167.699231
Nuclear repulsion energy60.777279
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/daug-cc-pVTZ
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 3510 3510 270.15      
2 Σ 2342 2342 436.83      
3 Σ 1292 1292 172.15      
4 Xpi 583 583 3.16      
4 Xpi 583 583 3.16      
5 Xpi 326 326 62.86      
5 Xpi 326 326 62.86      

Unscaled Zero Point Vibrational Energy (zpe) 4480.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4480.1 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 CCSD=FULL/daug-cc-pVTZ
B
0.38710

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.177
N2 0.000 0.000 -0.022
C3 0.000 0.000 -1.172
H4 0.000 0.000 -2.229

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19882.34933.4056
N21.19881.15052.2069
C32.34931.15051.0563
H43.40562.20691.0563

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