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

using model chemistry: CCSD(T)/6-311G*

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(T)/6-311G*
 hartrees
Energy at 0K-168.206276
Energy at 298.15K 
HF Energy-167.665863
Nuclear repulsion energy60.086599
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(T)/6-311G*
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 3481 3350        
2 Σ 2280 2195        
3 Σ 1273 1226        
4 Xpi 550 530        
4 Xpi 550 530        
5 Xpi 265i 255i        
5 Xpi 265i 255i        

Unscaled Zero Point Vibrational Energy (zpe) 3802.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3660.0 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 CCSD(T)/6-311G*
B
0.37817

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.189
N2 0.000 0.000 -0.017
C3 0.000 0.000 -1.189
H4 0.000 0.000 -2.255

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20602.37763.4439
N21.20601.17162.2380
C32.37761.17161.0663
H43.44392.23801.0663

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