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: CCD/6-311+G(3df,2p)

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 CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-168.282914
Energy at 298.15K 
HF Energy-167.694825
Nuclear repulsion energy60.742667
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 CCD/6-311+G(3df,2p)
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 3517 3317 281.25      
2 Σ 2343 2210 490.29      
3 Σ 1310 1236 186.60      
4 Xpi 579 546 1.95      
4 Xpi 579 546 1.95      
5 Xpi 326 307 65.73      
5 Xpi 326 307 65.73      

Unscaled Zero Point Vibrational Energy (zpe) 4489.4 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 4234.0 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 CCD/6-311+G(3df,2p)
B
0.38667

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

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 -0.021
C3 0.000 0.000 -1.173
H4 0.000 0.000 -2.234

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19802.35023.4110
N21.19801.15222.2130
C32.35021.15221.0608
H43.41102.21301.0608

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