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: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-155.292874
Energy at 298.15K-155.295561
HF Energy-154.953542
Nuclear repulsion energy35.783938
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 MP2/6-31G*
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' 3444 3248 0.75      
2 A' 1687 1591 33.04      
3 A' 1323 1247 80.65      
4 A' 992 936 17.11      
5 A" 3567 3364 0.03      
6 A" 1355 1278 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 6184.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5831.9 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 MP2/6-31G*
ABC
8.76832 0.87679 0.84447

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.065 0.683 0.000
F2 -0.065 -0.724 0.000
H3 0.522 0.868 0.820
H4 0.522 0.868 -0.820

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.40631.02501.0250
F21.40631.88411.8841
H31.02501.88411.6395
H41.02501.88411.6395

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.414 F2 N1 H4 100.414
H3 N1 H4 106.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability