return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-34.814008
Energy at 298.15K-34.816662
Nuclear repulsion energy21.450021
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/CEP-121G
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' 3331 3251 4.99      
2 A' 1641 1601 50.61      
3 A' 1258 1228 88.32      
4 A' 875 854 13.22      
5 A" 3493 3409 0.20      
6 A" 1246 1216 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 5921.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5779.6 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 MP2/CEP-121G
ABC
8.55506 0.79906 0.76593

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.062 0.733 0.000
F2 -0.062 -0.776 0.000
H3 0.497 0.929 0.846
H4 0.497 0.929 -0.846

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.50881.03231.0323
F21.50881.98331.9833
H31.03231.98331.6914
H41.03231.98331.6914

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.943 F2 N1 H4 100.943
H3 N1 H4 110.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability