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: QCISD(T)/aug-cc-pCVTZ

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 QCISD(T)/aug-cc-pCVTZ
 hartrees
Energy at 0K-168.380998
Energy at 298.15K 
HF Energy-167.707241
Nuclear repulsion energy60.280651
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 QCISD(T)/aug-cc-pCVTZ
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 3483 3483        
2 Σ 2269 2269        
3 Σ 1253 1253        
4 Xpi 547 547        
4 Xpi 547 547        
5 Xpi 6 6        
5 Xpi 2 2        

Unscaled Zero Point Vibrational Energy (zpe) 4054.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4054.2 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 QCISD(T)/aug-cc-pCVTZ
B
0.38074

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.186
N2 0.000 0.000 -0.021
C3 0.000 0.000 -1.183
H4 0.000 0.000 -2.245

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20702.36933.4317
N21.20701.16232.2246
C32.36931.16231.0624
H43.43172.22461.0624

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