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	hartrees
Energy at 0K	-7777.130390
Energy at 298.15K	-7777.139614
HF Energy	-7777.130390
Nuclear repulsion energy	811.286180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	468	454	1.30
2	A₁	211	205	0.37
3	E	543	527	65.66
3	E	543	527	65.57
4	E	147	142	0.82
4	E	147	142	0.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.645
Br2	0.000	1.833	-0.043
Br3	1.587	-0.916	-0.043
Br4	-1.587	-0.916	-0.043

	N1	Br2	Br3	Br4
N1		1.9577	1.9577	1.9577
Br2	1.9577		3.1745	3.1745
Br3	1.9577	3.1745		3.1745
Br4	1.9577	3.1745	3.1745

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.342		Br2	N1	Br4	108.342
Br3	N1	Br4	108.342

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

using model chemistry: B3LYP/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	-0.828
2	Br	0.276
3	Br	0.276
4	Br	0.276

	x	y	z	Total
	0.000	0.000	-0.484	0.484
CHELPG
AIM
ESP

	x	y	z
x	14.111	0.000	0.000
y	0.000	14.110	-0.000
z	0.000	-0.000	8.100

<r²>	392.765
(<r²>)^1/2	19.818

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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