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	hartrees
Energy at 0K	-7777.026400
Energy at 298.15K
HF Energy	-7777.026400
Nuclear repulsion energy	819.278243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	459	459	0.97	10.19	0.04	0.08
2	A₁	210	210	0.32	18.95	0.09	0.17
3	E	538	538	66.42	4.57	0.75	0.86
3	E	538	538	66.40	4.50	0.75	0.86
4	E	143	143	0.72	4.59	0.75	0.86
4	E	143	143	0.72	4.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.638
Br2	0.000	1.815	-0.043
Br3	1.572	-0.907	-0.043
Br4	-1.572	-0.907	-0.043

	N1	Br2	Br3	Br4
N1		1.9383	1.9383	1.9383
Br2	1.9383		3.1437	3.1437
Br3	1.9383	3.1437		3.1437
Br4	1.9383	3.1437	3.1437

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.374		Br2	N1	Br4	108.374
Br3	N1	Br4	108.374

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.258
2	Br	0.086
3	Br	0.086
4	Br	0.086

	x	y	z	Total
	0.000	0.000	-0.452	0.452
CHELPG
AIM
ESP

	x	y	z
x	14.306	0.000	0.000
y	0.000	14.307	0.001
z	0.000	0.001	8.536

<r²>	385.597
(<r²>)^1/2	19.637

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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