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All results from a given calculation for NF2 (Difluoroamino radical)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-253.673530
Energy at 298.15K-253.674444
HF Energy-253.155767
Nuclear repulsion energy68.624306
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1101 1051        
2 A1 553 528        
3 B2 987 942        

Unscaled Zero Point Vibrational Energy (zpe) 1320.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1260.6 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 MP4/6-31G*
ABC
2.26475 0.38549 0.32942

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.614
F2 0.000 1.073 -0.239
F3 0.000 -1.073 -0.239

Atom - Atom Distances (Å)
  N1 F2 F3
N11.37051.3705
F21.37052.1456
F31.37052.1456

picture of Difluoroamino radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 F3 103.028
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability