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

using model chemistry: CCSD/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/6-311G**
 hartrees
Energy at 0K-168.187478
Energy at 298.15K 
HF Energy-167.671329
Nuclear repulsion energy60.404682
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3530 3530 254.46      
2 Σ 2329 2329 379.09      
3 Σ 1290 1290 143.73      
4 Xpi 568 568 0.63      
4 Xpi 568 568 0.63      
5 Xpi 224 224 80.42      
5 Xpi 224 224 80.42      

Unscaled Zero Point Vibrational Energy (zpe) 4366.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4366.4 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/6-311G**
B
0.38228

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.183
N2 0.000 0.000 -0.019
C3 0.000 0.000 -1.181
H4 0.000 0.000 -2.244

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20252.36433.4271
N21.20251.16182.2246
C32.36431.16181.0628
H43.42712.22461.0628

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