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

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-168.326806
Energy at 298.15K 
HF Energy-167.700831
Nuclear repulsion energy60.256792
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)/Def2TZVPP
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 3493 3493        
2 Σ 2273 2273        
3 Σ 1265 1265        
4 Xpi 554 554        
4 Xpi 554 554        
5 Xpi 127i 127i        
5 Xpi 127i 127i        

Unscaled Zero Point Vibrational Energy (zpe) 3941.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3941.4 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)/Def2TZVPP
B
0.38039

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

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 -0.020
C3 0.000 0.000 -1.184
H4 0.000 0.000 -2.246

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20572.37063.4327
N21.20571.16492.2270
C32.37061.16491.0621
H43.43272.22701.0621

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