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

using model chemistry: MP2=FULL/3-21G

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 MP2=FULL/3-21G
 hartrees
Energy at 0K-302.208648
Energy at 298.15K-302.210029
HF Energy-301.656190
Nuclear repulsion energy111.074845
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=FULL/3-21G
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' 1310 1251 111.55      
2 A' 995 950 1.67      
3 A' 690 658 35.95      
4 A' 476 454 82.40      
5 A' 274 262 1.23      
6 A" 272 259 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 2008.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1917.3 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 MP2=FULL/3-21G
ABC
0.59819 0.23665 0.16957

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.294 0.327 0.000
O2 0.000 1.080 0.000
N3 -1.088 -0.204 0.000
O4 -0.504 -1.269 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.49682.43972.4040
O21.49681.68212.4022
N32.43971.68211.2149
O42.40402.40221.2149

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 100.090 O2 N3 O4 111.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability