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

using model chemistry: QCISD(T)/daug-cc-pVTZ

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(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-168.337904
Energy at 298.15K 
HF Energy-167.696022
Nuclear repulsion energy60.124947
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(T)/daug-cc-pVTZ
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 3478 3478        
2 Σ 2257 2257        
3 Σ 1242 1242        
4 Xpi 542 542        
4 Xpi 542 542        
5 Xpi 138i 138i        
5 Xpi 138i 138i        

Unscaled Zero Point Vibrational Energy (zpe) 3892.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3892.3 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(T)/daug-cc-pVTZ
B
0.37875

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ

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 -0.021
C3 0.000 0.000 -1.187
H4 0.000 0.000 -2.249

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.21042.37593.4381
N21.21041.16552.2277
C32.37591.16551.0622
H43.43812.22771.0622

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