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/STO-3G

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/STO-3G
 hartrees
Energy at 0K-165.633102
Energy at 298.15K-165.633655
Nuclear repulsion energy56.989246
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3470 3470 46.96      
2 A' 2099 2099 78.07      
3 A' 1194 1194 3.48      
4 A' 584 584 256.60      
5 A' 429 429 7.49      
6 A" 452 452 10.03      

Unscaled Zero Point Vibrational Energy (zpe) 4113.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4113.5 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/STO-3G
ABC
25.54665 0.35095 0.34619

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.149 -0.469 0.000
N2 0.000 0.104 0.000
C3 1.226 0.301 0.000
H4 1.837 1.220 0.000

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.28412.49653.4302
N21.28411.24152.1488
C32.49651.24151.1035
H43.43022.14881.1035

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 162.578 N2 C3 H4 132.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability