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	hartrees
Energy at 0K	-49.904781
Energy at 298.15K	-49.913820
HF Energy	-49.904781
Nuclear repulsion energy	50.478175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	439	425	0.22
2	A₁	192	186	0.78
3	E	501	486	115.65
3	E	501	486	115.65
4	E	131	127	1.20
4	E	131	127	1.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.649
Br2	0.000	1.926	-0.043
Br3	1.668	-0.963	-0.043
Br4	-1.668	-0.963	-0.043

	N1	Br2	Br3	Br4
N1		2.0463	2.0463	2.0463
Br2	2.0463		3.3351	3.3351
Br3	2.0463	3.3351		3.3351
Br4	2.0463	3.3351	3.3351

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	109.160		Br2	N1	Br4	109.160
Br3	N1	Br4	109.160

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

using model chemistry: B3LYP/CEP-31G

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	-0.506
2	Br	0.169
3	Br	0.169
4	Br	0.169

	x	y	z	Total
	0.000	0.000	-1.042	1.042
CHELPG
AIM
ESP

	x	y	z
x	11.802	0.000	0.000
y	0.000	11.803	-0.000
z	0.000	-0.000	2.594

<r²>	110.892
(<r²>)^1/2	10.531

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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