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	hartrees
Energy at 0K	-7770.732741
Energy at 298.15K	-7770.742145
HF Energy	-7770.732741
Nuclear repulsion energy	840.888265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	454	433	1.27
2	A₁	236	226	0.30
3	E	635	606	33.66
3	E	635	606	33.65
4	E	164	156	0.19
4	E	164	156	0.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.603
Br2	0.000	1.770	-0.040
Br3	1.533	-0.885	-0.040
Br4	-1.533	-0.885	-0.040

	N1	Br2	Br3	Br4
N1		1.8833	1.8833	1.8833
Br2	1.8833		3.0656	3.0656
Br3	1.8833	3.0656		3.0656
Br4	1.8833	3.0656	3.0656

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.957		Br2	N1	Br4	108.957
Br3	N1	Br4	108.957

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.682
2	Br	0.227
3	Br	0.227
4	Br	0.227

	x	y	z	Total
	0.000	0.000	-0.542	0.542
CHELPG
AIM
ESP

	x	y	z
x	11.920	0.000	0.000
y	0.000	11.919	-0.000
z	0.000	-0.000	6.985

<r²>	367.694
(<r²>)^1/2	19.175

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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