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All results from a given calculation for NBr3 (Nitrogen Tribromide)

using model chemistry: B3LYP/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 B3LYP/6-311G**
 hartrees
Energy at 0K-7777.095815
Energy at 298.15K-7777.104977
HF Energy-7777.095815
Nuclear repulsion energy807.565694
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 B3LYP/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 450 435 0.51      
2 A1 207 200 0.44      
3 E 523 506 81.19      
3 E 523 506 81.18      
4 E 144 139 1.17      
4 E 144 139 1.17      

Unscaled Zero Point Vibrational Energy (zpe) 995.9 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 962.8 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 B3LYP/6-311G** An error occurred on the server when processing the URL. Please contact the system administrator.

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