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

using model chemistry: MP2/daug-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 MP2/daug-cc-pVDZ
 hartrees
Energy at 0K-168.174501
Energy at 298.15K 
HF Energy-167.650199
Nuclear repulsion energy59.645533
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 MP2/daug-cc-pVDZ
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 3513 3513 276.25 42.79 0.19 0.32
2 Σ 2218 2218 586.05 19.02 0.02 0.04
3 Σ 1304 1304 65.37 46.62 0.17 0.30
4 Π 530 530 5.88 0.00 0.75 0.86
4 Π 530 530 5.88 0.00 0.75 0.86
5 Π 364i 364i 72.22 4.96 0.75 0.86
5 Π 364i 364i 72.22 4.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3682.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3682.8 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 MP2/daug-cc-pVDZ
B
0.37227

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.195
N2 0.000 0.000 -0.011
C3 0.000 0.000 -1.202
H4 0.000 0.000 -2.272

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20632.39763.4669
N21.20631.19142.2606
C32.39761.19141.0693
H43.46692.26061.0693

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