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

using model chemistry: MP4=FULL/aug-cc-pCVTZ

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 MP4=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-168.566833
Energy at 298.15K 
HF Energy-167.704620
Nuclear repulsion energy60.081991
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 MP4=FULL/aug-cc-pCVTZ
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 3482 3482        
2 Σ 2229 2229        
3 Σ 1270 1270        
4 Xpi 539 539        
4 Xpi 539 539        
5 Xpi 315i 315i        
5 Xpi 315i 315i        

Unscaled Zero Point Vibrational Energy (zpe) 3715.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3715.3 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 MP4=FULL/aug-cc-pCVTZ
B
0.37800

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.188
N2 0.000 0.000 -0.016
C3 0.000 0.000 -1.191
H4 0.000 0.000 -2.252

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20452.37893.4403
N21.20451.17442.2358
C32.37891.17441.0613
H43.44032.23581.0613

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