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	hartrees
Energy at 0K	-7775.950821
Energy at 298.15K
HF Energy	-7775.606216
Nuclear repulsion energy	821.522923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	444	444	0.72	11.21	0.01	0.01
2	A₁	216	216	0.37	14.03	0.12	0.21
3	E	570	570	40.26	5.21	0.75	0.86
3	E	570	570	40.26	5.21	0.75	0.86
4	E	151	151	0.41	4.61	0.75	0.86
4	E	151	151	0.41	4.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.640
Br2	0.000	1.810	-0.043
Br3	1.567	-0.905	-0.043
Br4	-1.567	-0.905	-0.043

	N1	Br2	Br3	Br4
N1		1.9341	1.9341	1.9341
Br2	1.9341		3.1345	3.1345
Br3	1.9341	3.1345		3.1345
Br4	1.9341	3.1345	3.1345

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.251		Br2	N1	Br4	108.251
Br3	N1	Br4	108.251

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

using model chemistry: B2PLYP/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.118
2	Br	0.039
3	Br	0.039
4	Br	0.039

	x	y	z	Total
	0.000	0.000	-0.602	0.602
CHELPG
AIM
ESP

<r²>	383.738
(<r²>)^1/2	19.589

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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