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

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

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/6-31+G**
 hartrees
Energy at 0K-379.064244
Energy at 298.15K-379.066992
HF Energy-378.150955
Nuclear repulsion energy184.434621
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/6-31+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' 1924 1792 496.81      
2 A' 1420 1323 214.17      
3 A' 1040 969 9.52      
4 A' 867 808 185.60      
5 A' 700 652 1.01      
6 A' 527 491 11.97      
7 A' 333 310 2.01      
8 A" 745 694 12.42      
9 A" 134 125 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 3844.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3581.7 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/6-31+G**
ABC
0.40943 0.15557 0.11273

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.608 0.000
O2 -0.706 -0.698 0.000
O3 1.185 0.585 0.000
O4 -0.819 1.475 0.000
F5 0.302 -1.684 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.48471.18561.19202.3117
O21.48472.28512.17531.4093
O31.18562.28512.19292.4345
O41.19202.17532.19293.3510
F52.31171.40932.43453.3510

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 106.002 O2 N1 O3 117.241
O2 N1 O4 108.227 O3 N1 O4 134.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability