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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-254.447171
Energy at 298.15K-254.449661
HF Energy-253.848620
Nuclear repulsion energy76.490716
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 CCD/TZVP
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' 3436 3257 0.20      
2 A' 1362 1291 42.37      
3 A' 1051 996 34.57      
4 A' 530 502 3.38      
5 A" 1492 1415 9.92      
6 A" 1003 951 140.58      

Unscaled Zero Point Vibrational Energy (zpe) 4436.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4205.6 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 CCD/TZVP
ABC
1.79750 0.36809 0.31507

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.583 0.000
H2 -0.939 0.893 0.000
F3 0.038 -0.276 1.088
F4 0.038 -0.276 -1.088

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02461.38661.3866
H21.02461.87211.8721
F31.38661.87212.1756
F41.38661.87212.1756

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.796 H2 N1 F4 100.796
F3 N1 F4 103.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability