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	hartrees
Energy at 0K	-7768.578987
Energy at 298.15K	-7768.588231
HF Energy	-7768.578987
Nuclear repulsion energy	830.380617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	473	468	1.64
2	A₁	214	212	0.40
3	E	555	550	82.12
3	E	555	550	82.13
4	E	145	144	0.79
4	E	145	144	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.631
Br2	0.000	1.791	-0.042
Br3	1.551	-0.895	-0.042
Br4	-1.551	-0.895	-0.042

	N1	Br2	Br3	Br4
N1		1.9128	1.9128	1.9128
Br2	1.9128		3.1014	3.1014
Br3	1.9128	3.1014		3.1014
Br4	1.9128	3.1014	3.1014

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.334		Br2	N1	Br4	108.334
Br3	N1	Br4	108.334

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

using model chemistry: LSDA/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	-0.756
2	Br	0.252
3	Br	0.252
4	Br	0.252

	x	y	z	Total
	0.000	0.000	-0.481	0.481
CHELPG
AIM
ESP

	x	y	z
x	14.373	0.000	0.000
y	0.000	14.375	-0.001
z	0.000	-0.001	8.655

<r²>	376.331
(<r²>)^1/2	19.399

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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