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	hartrees
Energy at 0K	-7777.826980
Energy at 298.15K	-7777.836326
HF Energy	-7777.826980
Nuclear repulsion energy	829.347140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	462	443	1.39
2	A₁	225	215	0.32
3	E	610	584	41.96
3	E	610	584	41.94
4	E	154	148	0.33
4	E	154	148	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.616
Br2	0.000	1.794	-0.041
Br3	1.554	-0.897	-0.041
Br4	-1.554	-0.897	-0.041

	N1	Br2	Br3	Br4
N1		1.9108	1.9108	1.9108
Br2	1.9108		3.1076	3.1076
Br3	1.9108	3.1076		3.1076
Br4	1.9108	3.1076	3.1076

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.817		Br2	N1	Br4	108.817
Br3	N1	Br4	108.817

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

using model chemistry: mPW1PW91/aug-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	-0.666
2	Br	0.222
3	Br	0.222
4	Br	0.222

	x	y	z	Total
	0.000	0.000	-0.503	0.503
CHELPG
AIM
ESP

	x	y	z
x	13.600	0.000	0.000
y	0.000	13.600	-0.000
z	0.000	-0.000	8.344

<r²>	377.416
(<r²>)^1/2	19.427

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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