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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-254.210035
Energy at 298.15K-254.212542
HF Energy-253.741503
Nuclear repulsion energy76.719395
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 CID/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 A' 3537 3267 0.52      
2 A' 1405 1298 51.25      
3 A' 1107 1022 29.60      
4 A' 534 493 3.15      
5 A" 1553 1434 17.04      
6 A" 1064 983 132.27      

Unscaled Zero Point Vibrational Energy (zpe) 4599.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4248.7 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 CID/6-31G*
ABC
1.80337 0.37069 0.31713

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.037 0.583 0.000
H2 -0.937 0.883 0.000
F3 0.037 -0.276 1.084
F4 0.037 -0.276 -1.084

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02001.38331.3833
H21.02001.86271.8627
F31.38331.86272.1679
F41.38331.86272.1679

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.529 H2 N1 F4 100.529
F3 N1 F4 103.183
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability