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

using model chemistry: CID/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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-168.231672
Energy at 298.15K 
HF Energy-167.700424
Nuclear repulsion energy61.135213
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 CID/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 3588 3588 300.95      
2 Σ 2412 2412 491.40      
3 Σ 1330 1330 220.15      
4 Xpi 600 600 1.70      
4 Xpi 600 600 1.70      
5 Xpi 434 434 65.86      
5 Xpi 434 434 65.86      

Unscaled Zero Point Vibrational Energy (zpe) 4698.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4698.5 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 CID/daug-cc-pVTZ
B
0.39176

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.170
N2 0.000 0.000 -0.023
C3 0.000 0.000 -1.164
H4 0.000 0.000 -2.219

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.19312.33463.3890
N21.19311.14152.1959
C32.33461.14151.0544
H43.38902.19591.0544

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