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

using model chemistry: B3LYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-429.440665
Energy at 298.15K-429.443555
HF Energy-429.440665
Nuclear repulsion energy204.663901
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 B3LYP/aug-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 A1 1766 1709 525.12      
2 A1 769 744 88.90      
3 A1 540 522 0.34      
4 E 881 852 302.80      
4 E 881 852 302.80      
5 E 528 511 41.83      
5 E 528 511 41.83      
6 E 396 383 0.41      
6 E 396 383 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 3342.0 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 3233.4 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 B3LYP/aug-cc-pVTZ
ABC
0.19028 0.19028 0.18076

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.202
O2 0.000 0.000 1.360
F3 0.000 1.277 -0.456
F4 1.106 -0.638 -0.456
F5 -1.106 -0.638 -0.456

Atom - Atom Distances (Å)
  N1 O2 F3 F4 F5
N11.15801.43641.43641.4364
O21.15802.21982.21982.2198
F31.43642.21982.21162.2116
F41.43642.21982.21162.2116
F51.43642.21982.21162.2116

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 117.259 O2 N1 F4 117.259
O2 N1 F5 117.259 F3 N1 F4 100.680
F3 N1 F5 100.680 F4 N1 F5 100.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability