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

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-379.345581
Energy at 298.15K-379.348126
HF Energy-378.229633
Nuclear repulsion energy181.904119
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/6-311G*
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' 2015 1908 220.42      
2 A' 1354 1282 190.20      
3 A' 947 897 8.65      
4 A' 802 760 169.62      
5 A' 624 591 21.44      
6 A' 412 390 73.15      
7 A' 296 280 1.87      
8 A" 710 673 9.49      
9 A" 150 142 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 3655.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 3461.9 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/6-311G*
ABC
0.39841 0.15040 0.10918

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.640 0.000
O2 -0.707 -0.741 0.000
O3 1.184 0.618 0.000
O4 -0.846 1.477 0.000
F5 0.328 -1.702 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.55091.18471.19022.3641
O21.55092.32902.22181.4120
O31.18472.32902.20472.4729
O41.19022.22182.20473.3882
F52.36411.41202.47293.3882

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 105.766 O2 N1 O3 116.076
O2 N1 O4 107.572 O3 N1 O4 136.352
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability