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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-254.091686
Energy at 298.15K-254.093979
HF Energy-253.730212
Nuclear repulsion energy71.327288
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/LANL2DZ
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' 3303 3182 1.24      
2 A' 1256 1209 49.21      
3 A' 857 825 20.51      
4 A' 414 399 3.88      
5 A" 1362 1312 25.13      
6 A" 833 803 81.82      

Unscaled Zero Point Vibrational Energy (zpe) 4012.9 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3864.8 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/LANL2DZ
ABC
1.55947 0.31915 0.27276

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.039 0.636 0.000
H2 -0.974 0.898 0.000
F3 0.039 -0.297 1.169
F4 0.039 -0.297 -1.169

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.04601.49581.4958
H21.04601.95471.9547
F31.49581.95472.3376
F41.49581.95472.3376

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 98.998 H2 N1 F4 98.998
F3 N1 F4 102.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability