return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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/daug-cc-pVTZ
 hartrees
Energy at 0K-168.302032
Energy at 298.15K 
HF Energy-167.698433
Nuclear repulsion energy60.528149
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/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 3507 3507 267.83      
2 Σ 2320 2320 424.42      
3 Σ 1269 1269 172.21      
4 Xpi 566 566 3.33      
4 Xpi 566 566 3.33      
5 Xpi 286 286 62.49      
5 Xpi 286 286 62.49      

Unscaled Zero Point Vibrational Energy (zpe) 4399.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4399.3 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/daug-cc-pVTZ
B
0.38395

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.182
N2 0.000 0.000 -0.023
C3 0.000 0.000 -1.177
H4 0.000 0.000 -2.237

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20462.35893.4190
N21.20461.15432.2144
C32.35891.15431.0601
H43.41902.21441.0601

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