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All results from a given calculation for FNO3 (Fluorine nitrate)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-379.038794
Energy at 298.15K-379.041571
HF Energy-378.139851
Nuclear repulsion energy184.832160
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 MP3=FULL/6-31G*
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' 1952 1831 416.24      
2 A' 1432 1344 208.40      
3 A' 1054 989 6.35      
4 A' 880 826 178.11      
5 A' 706 663 0.64      
6 A' 535 502 9.34      
7 A' 344 322 1.66      
8 A" 748 702 16.90      
9 A" 142 134 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 3896.7 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3656.3 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 MP3=FULL/6-31G*
ABC
0.41072 0.15666 0.11341

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.604 0.000
O2 -0.712 -0.694 0.000
O3 1.185 0.567 0.000
O4 -0.810 1.477 0.000
F5 0.301 -1.669 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.48051.18521.19142.2926
O21.48052.27812.17351.4060
O31.18522.27812.19282.4046
O41.19142.17352.19283.3366
F52.29261.40602.40463.3366

picture of Fluorine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 F5 105.136 O2 N1 O3 116.995
O2 N1 O4 108.381 O3 N1 O4 134.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability