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	hartrees
Energy at 0K	-7776.800586
Energy at 298.15K	-7776.809784
HF Energy	-7776.800586
Nuclear repulsion energy	813.929241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	476	460	1.06
2	A₁	208	201	0.36
3	E	533	515	76.27
3	E	533	515	76.09
4	E	143	138	0.87
4	E	143	138	0.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.657
Br2	0.000	1.826	-0.044
Br3	1.581	-0.913	-0.044
Br4	-1.581	-0.913	-0.044

	N1	Br2	Br3	Br4
N1		1.9555	1.9555	1.9555
Br2	1.9555		3.1620	3.1620
Br3	1.9555	3.1620		3.1620
Br4	1.9555	3.1620	3.1620

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	107.900		Br2	N1	Br4	107.900
Br3	N1	Br4	107.900

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

using model chemistry: TPSSh/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	-0.773
2	Br	0.258
3	Br	0.258
4	Br	0.258

	x	y	z	Total
	0.000	0.000	-0.440	0.440
CHELPG
AIM
ESP

	x	y	z
x	14.176	0.000	0.000
y	0.000	14.175	0.001
z	0.000	0.001	8.123

<r²>	389.896
(<r²>)^1/2	19.746

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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