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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (monofluoroamine)

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-155.139699
Energy at 298.15K-155.142362
Nuclear repulsion energy34.930420
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 CID/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' 3462 3237 1.46      
2 A' 1683 1574 38.28      
3 A' 1250 1169 89.86      
4 A' 916 856 11.27      
5 A" 3592 3359 0.02      
6 A" 1293 1209 1.17      

Unscaled Zero Point Vibrational Energy (zpe) 6097.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5702.2 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 CID/6-31G
ABC
8.78123 0.82705 0.79184

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.061 0.717 0.000
F2 -0.061 -0.764 0.000
H3 0.487 0.926 0.837
H4 0.487 0.926 -0.837

Atom - Atom Distances (Å)
  N1 F2 H3 H4
N11.48061.02221.0222
F21.48061.96401.9640
H31.02221.96401.6745
H41.02221.96401.6745

picture of monofluoroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 H3 101.825 F2 N1 H4 101.825
H3 N1 H4 109.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability