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: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-155.308286
Energy at 298.15K-155.310971
Nuclear repulsion energy35.762959
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 CCSD/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' 3403 3214 1.59      
2 A' 1685 1591 30.73      
3 A' 1329 1255 72.92      
4 A' 981 926 21.43      
5 A" 3515 3319 0.65      
6 A" 1358 1283 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 6135.2 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 5793.5 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 CCSD/6-31G*
ABC
8.72299 0.87650 0.84438

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.066 0.696 0.000
F2 -0.066 -0.739 0.000
H3 0.530 0.888 0.813
H4 0.530 0.888 -0.813

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.43461.02601.0260
F21.43461.91341.9134
H31.02601.91341.6259
H41.02601.91341.6259

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 100.774 F2 N1 H4 100.774
H3 N1 H4 104.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability