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

using model chemistry: CCSD(T)/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)/cc-pVQZ
 hartrees
Energy at 0K-168.372178
Energy at 298.15K 
HF Energy-167.706432
Nuclear repulsion energy60.373168
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)/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 3494 3388        
2 Σ 2281 2212        
3 Σ 1270 1232        
4 Xpi 555 539        
4 Xpi 555 539        
5 Xpi 114i 111i        
5 Xpi 114i 111i        

Unscaled Zero Point Vibrational Energy (zpe) 3963.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 3843.2 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)/cc-pVQZ
B
0.38188

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.184
N2 0.000 0.000 -0.020
C3 0.000 0.000 -1.182
H4 0.000 0.000 -2.242

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20392.36593.4265
N21.20391.16202.2226
C32.36591.16201.0606
H43.42652.22261.0606

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