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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-379.547103
Energy at 298.15K-379.549540
Nuclear repulsion energy179.961511
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 MP4/cc-pVTZ
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' 1857 1800        
2 A' 1288 1249        
3 A' 911 883        
4 A' 759 736        
5 A' 587 569        
6 A' 380 369        
7 A' 273 264        
8 A" 681 660        
9 A" 151 147        

Unscaled Zero Point Vibrational Energy (zpe) 3443.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3337.7 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 MP4/cc-pVTZ
ABC
0.38915 0.14748 0.10695

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.651 0.000
O2 -0.720 -0.759 0.000
O3 1.194 0.623 0.000
O4 -0.857 1.492 0.000
F5 0.341 -1.712 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.58381.19391.20002.3876
O21.58382.36082.25501.4256
O31.19392.36082.22672.4860
O41.20002.25502.22673.4199
F52.38761.42562.48603.4199

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 104.884 O2 N1 O3 115.692
O2 N1 O4 107.397 O3 N1 O4 136.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability