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All results from a given calculation for NH2F (monofluoroamine)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-155.331282
Energy at 298.15K-155.333959
Nuclear repulsion energy35.653228
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 MP2/6-31+G**
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' 3502 3294 0.56      
2 A' 1649 1551 42.19      
3 A' 1288 1212 80.52      
4 A' 950 894 27.55      
5 A" 3627 3412 4.57      
6 A" 1343 1263 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 6179.2 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 5812.1 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 MP2/6-31+G**
ABC
8.81476 0.86756 0.83505

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.065 0.701 0.000
F2 -0.065 -0.743 0.000
H3 0.519 0.891 0.814
H4 0.519 0.891 -0.814

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.44361.01981.0198
F21.44361.91701.9170
H31.01981.91701.6273
H41.01981.91701.6273

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.787 F2 N1 H4 100.787
H3 N1 H4 105.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability