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All results from a given calculation for FONO (Nitrosyl hypofluorite)

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-304.096822
Energy at 298.15K-304.098352
HF Energy-303.352999
Nuclear repulsion energy116.454283
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 QCISD/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1791 1693 205.69      
2 A' 958 906 6.74      
3 A' 789 746 48.78      
4 A' 468 443 142.41      
5 A' 290 275 0.04      
6 A" 347 328 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 2321.4 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2194.6 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 QCISD/6-31+G**
ABC
0.70919 0.24284 0.18090

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.315 0.347 0.000
O2 0.000 0.939 0.000
N3 -1.016 -0.127 0.000
O4 -0.590 -1.218 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.44212.37842.4651
O21.44211.47272.2366
N32.37841.47271.1715
O42.46512.23661.1715

picture of Nitrosyl hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 109.360 O2 N3 O4 115.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability