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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-379.026503
Energy at 298.15K-379.029273
HF Energy-378.139523
Nuclear repulsion energy184.694262
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 MP3/6-31G*
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' 1948 1828 414.71      
2 A' 1431 1343 208.56      
3 A' 1054 989 6.39      
4 A' 879 825 177.17      
5 A' 705 662 0.64      
6 A' 534 501 9.29      
7 A' 343 322 1.67      
8 A" 744 698 16.80      
9 A" 141 133 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 3888.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3649.8 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 MP3/6-31G*
ABC
0.41011 0.15641 0.11323

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.597 0.000
O2 -0.703 -0.681 0.000
O3 1.189 0.575 0.000
O4 -0.809 1.477 0.000
F5 0.288 -1.683 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.45891.18881.19532.2979
O21.45892.27062.16041.4089
O31.18882.27062.19222.4304
O41.19532.16042.19223.3444
F52.29791.40892.43043.3444

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 106.494 O2 N1 O3 117.729
O2 N1 O4 108.566 O3 N1 O4 133.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability