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	hartrees
Energy at 0K	-7777.597675
Energy at 298.15K	-7777.607016
HF Energy	-7777.597675
Nuclear repulsion energy	824.096937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	480	460	1.38
2	A₁	223	214	0.36
3	E	595	570	50.83
3	E	595	570	50.81
4	E	154	148	0.46
4	E	154	148	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.639
Br2	0.000	1.804	-0.043
Br3	1.562	-0.902	-0.043
Br4	-1.562	-0.902	-0.043

	N1	Br2	Br3	Br4
N1		1.9283	1.9283	1.9283
Br2	1.9283		3.1246	3.1246
Br3	1.9283	3.1246		3.1246
Br4	1.9283	3.1246	3.1246

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.226		Br2	N1	Br4	108.226
Br3	N1	Br4	108.226

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.908
2	Br	0.303
3	Br	0.303
4	Br	0.303

	x	y	z	Total
	0.000	0.000	-0.497	0.497
CHELPG
AIM
ESP

	x	y	z
x	13.501	0.000	0.000
y	0.000	13.502	-0.001
z	0.000	-0.001	7.984

<r²>	381.412
(<r²>)^1/2	19.530

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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