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All results from a given calculation for F3NO (Nitrogen trifluoride oxide)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-428.463060
Energy at 298.15K-428.465949
HF Energy-427.419957
Nuclear repulsion energy205.002638
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1936 1840 567.28      
2 A1 745 708 119.90      
3 A1 547 519 1.32      
4 E 894 849 306.64      
4 E 894 849 306.64      
5 E 516 490 51.36      
5 E 516 490 51.36      
6 E 406 385 0.84      
6 E 406 385 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 3429.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3258.4 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 MP2/6-311G**
ABC
0.19069 0.19069 0.18194

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.210
O2 0.000 0.000 1.360
F3 0.000 1.275 -0.457
F4 1.104 -0.638 -0.457
F5 -1.104 -0.638 -0.457

Atom - Atom Distances (Å)
  N1 O2 F3 F4 F5
N11.14981.43891.43891.4389
O21.14982.21962.21962.2196
F31.43892.21962.20842.2084
F41.43892.21962.20842.2084
F51.43892.21962.20842.2084

picture of Nitrogen trifluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 F3 117.616 O2 N1 F4 117.616
O2 N1 F5 117.616 F3 N1 F4 100.236
F3 N1 F5 100.236 F4 N1 F5 100.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability