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

using model chemistry: CCSD(T)/aug-cc-pVQZ

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)/aug-cc-pVQZ
 hartrees
Energy at 0K-168.377407
Energy at 298.15K 
HF Energy-167.707312
Nuclear repulsion energy60.332975
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)/aug-cc-pVQZ
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 3490 3355        
2 Σ 2274 2186        
3 Σ 1263 1214        
4 Xpi 550 529        
4 Xpi 550 529        
5 Xpi 68i 65i        
5 Xpi 68i 66i        

Unscaled Zero Point Vibrational Energy (zpe) 3995.3 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 3841.1 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)/aug-cc-pVQZ
B
0.38139

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.185
N2 0.000 0.000 -0.021
C3 0.000 0.000 -1.182
H4 0.000 0.000 -2.243

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20562.36743.4284
N21.20561.16172.2228
C32.36741.16171.0611
H43.42842.22281.0611

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