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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-353.329707
Energy at 298.15K 
HF Energy-352.548316
Nuclear repulsion energy131.954227
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 QCISD(T)=FULL/cc-pVDZ
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 627 601        
2 A1 1008 967        
3 E 475 456        
3 E 479 460        
4 E 891 855        
4 E 892 855        

Unscaled Zero Point Vibrational Energy (zpe) 2186.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2096.7 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 QCISD(T)=FULL/cc-pVDZ
ABC
0.34963 0.34963 0.19160

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.487
F2 0.000 1.242 -0.126
F3 1.076 -0.621 -0.126
F4 -1.076 -0.621 -0.126

Atom - Atom Distances (Å)
  N1 F2 F3 F4
N11.38541.38541.3854
F21.38542.15202.1520
F31.38542.15202.1520
F41.38542.15202.1520

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 101.911 F2 N1 F4 101.911
F3 N1 F4 101.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability