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

using model chemistry: CISD/cc-pVDZ

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 CISD/cc-pVDZ
 hartrees
Energy at 0K-168.081526
Energy at 298.15K 
HF Energy-167.643893
Nuclear repulsion energy60.540779
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 CISD/cc-pVDZ
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 3595 3313 290.04      
2 Σ 2404 2216 404.17      
3 Σ 1341 1236 167.54      
4 Xpi 596 550 0.23      
4 Xpi 596 550 0.23      
5 Xpi 273 252 83.17      
5 Xpi 273 252 83.17      

Unscaled Zero Point Vibrational Energy (zpe) 4539.1 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4184.1 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 CISD/cc-pVDZ
B
0.38405

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.180
N2 0.000 0.000 -0.018
C3 0.000 0.000 -1.178
H4 0.000 0.000 -2.246

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19812.35793.4261
N21.19811.15982.2280
C32.35791.15981.0682
H43.42612.22801.0682

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