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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-428.741992
Energy at 298.15K-428.744853
HF Energy-427.501587
Nuclear repulsion energy205.212941
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1898 1805 565.34      
2 A1 748 712 121.94      
3 A1 545 519 2.07      
4 E 866 824 296.61      
4 E 866 824 296.61      
5 E 515 490 66.30      
5 E 515 490 66.30      
6 E 402 383 0.65      
6 E 402 383 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 3378.5 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3214.6 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/Def2TZVPP
ABC
0.19103 0.19103 0.18235

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.208
O2 0.000 0.000 1.360
F3 0.000 1.270 -0.457
F4 1.099 -0.635 -0.457
F5 -1.099 -0.635 -0.457

Atom - Atom Distances (Å)
  N1 O2 F3 F4 F5
N11.15221.43331.43331.4333
O21.15222.21702.21702.2170
F31.43332.21702.19892.1989
F41.43332.21702.19892.1989
F51.43332.21702.19892.1989

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 117.657 O2 N1 F4 117.657
O2 N1 F5 117.657 F3 N1 F4 100.184
F3 N1 F5 100.184 F4 N1 F5 100.184
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability