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	hartrees
Energy at 0K	-7775.840864
Energy at 298.15K
HF Energy	-7775.840864
Nuclear repulsion energy	810.838769

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	462	462	1.34	6.28	0.02	0.05
2	A₁	200	200	0.37	23.09	0.10	0.18
3	E	488	488	95.25	2.36	0.75	0.86
3	E	488	488	95.25	2.36	0.75	0.86
4	E	136	136	1.54	5.32	0.75	0.86
4	E	136	136	1.54	5.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.643
Br2	0.000	1.834	-0.043
Br3	1.588	-0.917	-0.043
Br4	-1.588	-0.917	-0.043

	N1	Br2	Br3	Br4
N1		1.9582	1.9582	1.9582
Br2	1.9582		3.1765	3.1765
Br3	1.9582	3.1765		3.1765
Br4	1.9582	3.1765	3.1765

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	N1	Br3	108.405		Br2	N1	Br4	108.405
Br3	N1	Br4	108.405

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.458
2	Br	0.153
3	Br	0.153
4	Br	0.153

	x	y	z	Total
	0.000	0.000	-0.432	0.432
CHELPG
AIM
ESP

<r²>	393.137
(<r²>)^1/2	19.828

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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