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

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-353.255911
Energy at 298.15K 
HF Energy-352.530025
Nuclear repulsion energy131.663923
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)/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 A1 637 604        
2 A1 1043 990        
3 E 480 455        
3 E 480 455        
4 E 951 902        
4 E 951 902        

Unscaled Zero Point Vibrational Energy (zpe) 2271.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2154.3 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)/6-31G**
ABC
0.34823 0.34823 0.19119

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.492
F2 0.000 1.244 -0.128
F3 1.077 -0.622 -0.128
F4 -1.077 -0.622 -0.128

Atom - Atom Distances (Å)
  N1 F2 F3 F4
N11.38981.38981.3898
F21.38982.15432.1543
F31.38982.15432.1543
F41.38982.15432.1543

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 101.619 F2 N1 F4 101.619
F3 N1 F4 101.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability