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

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-353.433191
Energy at 298.15K 
HF Energy-352.631753
Nuclear repulsion energy134.133214
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/6-311G*
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 682 650 4.59      
2 A1 1089 1038 48.22      
3 E 520 495 0.00      
3 E 520 495 0.00      
4 E 1008 961 196.14      
4 E 1008 961 196.14      

Unscaled Zero Point Vibrational Energy (zpe) 2412.8 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2300.6 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/6-311G*
ABC
0.36115 0.36115 0.19747

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.473
F2 0.000 1.224 -0.123
F3 1.060 -0.612 -0.123
F4 -1.060 -0.612 -0.123

Atom - Atom Distances (Å)
  N1 F2 F3 F4
N11.36131.36131.3613
F21.36132.11982.1198
F31.36132.11982.1198
F41.36132.11982.1198

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 102.265 F2 N1 F4 102.265
F3 N1 F4 102.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability