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	hartrees
Energy at 0K	-7775.936111
Energy at 298.15K
HF Energy	-7775.936111
Nuclear repulsion energy	811.118724

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	461	461	1.01	7.27	0.00	0.00
2	A₁	199	199	0.39	21.83	0.12	0.22
3	E	489	489	96.73	2.19	0.75	0.86
3	E	489	489	96.72	2.19	0.75	0.86
4	E	136	136	1.53	5.91	0.75	0.86
4	E	136	136	1.53	5.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.643
Br2	0.000	1.833	-0.043
Br3	1.588	-0.917	-0.043
Br4	-1.588	-0.917	-0.043

	N1	Br2	Br3	Br4
N1		1.9575	1.9575	1.9575
Br2	1.9575		3.1755	3.1755
Br3	1.9575	3.1755		3.1755
Br4	1.9575	3.1755	3.1755

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.407		Br2	N1	Br4	108.407
Br3	N1	Br4	108.407

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.077
2	Br	0.026
3	Br	0.026
4	Br	0.026

	x	y	z	Total
	0.000	0.000	-0.506	0.506
CHELPG
AIM
ESP

<r²>	392.703
(<r²>)^1/2	19.817

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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