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All results from a given calculation for NF3 (Nitrogen trifluoride)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-353.680217
Energy at 298.15K 
HF Energy-352.675544
Nuclear repulsion energy133.270948
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(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 660 644        
2 A1 1063 1036        
3 E 502 489        
3 E 503 490        
4 E 949 925        
4 E 949 925        

Unscaled Zero Point Vibrational Energy (zpe) 2312.6 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 2254.3 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(T)/cc-pVTZ
ABC
0.35664 0.35664 0.19542

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.482
F2 0.000 1.230 -0.125
F3 1.065 -0.615 -0.125
F4 -1.065 -0.615 -0.125

Atom - Atom Distances (Å)
  N1 F2 F3 F4
N11.37171.37171.3717
F21.37172.13082.1308
F31.37172.13082.1308
F41.37172.13082.1308

picture of Nitrogen trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 F3 101.922 F2 N1 F4 101.922
F3 N1 F4 101.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability