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	hartrees
Energy at 0K	-87.276194
Energy at 298.15K	-87.281345
HF Energy	-87.276194
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3502	3502	19.46
2	A₁	1373	1373	276.19
3	A₁	880	880	275.70
4	A₁	672	672	144.18
5	A₁	448	448	0.60
6	A₂	153	153	0.00
7	E	3650	3650	51.52
7	E	3650	3650	51.45
8	E	1686	1686	30.45
8	E	1686	1686	30.45
9	E	1263	1263	419.81
9	E	1263	1263	419.83
10	E	820	820	1.80
10	E	820	820	1.81
11	E	448	448	0.60
11	E	444	444	0.07
12	E	278	278	12.17
12	E	278	278	12.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.482
B2	0.000	0.000	-0.216
F3	0.000	1.335	-0.548
F4	1.156	-0.668	-0.548
F5	-1.156	-0.668	-0.548
H6	0.000	-0.961	1.834
H7	0.832	0.481	1.834
H8	-0.832	0.481	1.834

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6976	2.4295	2.4295	2.4295	1.0237	1.0237	1.0237
B2	1.6976		1.3760	1.3760	1.3760	2.2639	2.2639	2.2639
F3	2.4295	1.3760		2.3128	2.3128	3.3086	2.6639	2.6639
F4	2.4295	1.3760	2.3128		2.3128	2.6639	2.6639	3.3086
F5	2.4295	1.3760	2.3128	2.3128		2.6639	3.3086	2.6639
H6	1.0237	2.2639	3.3086	2.6639	2.6639		1.6649	1.6649
H7	1.0237	2.2639	2.6639	2.6639	3.3086	1.6649		1.6649
H8	1.0237	2.2639	2.6639	3.3086	2.6639	1.6649	1.6649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.964	N1	B2	F4	103.964
N1	B2	F5	103.964	B2	N1	H6	110.118
B2	N1	H7	110.118	B2	N1	H8	110.118
F3	B2	F4	114.371	F3	B2	F5	114.371
F4	B2	F5	114.371	H6	N1	H7	108.816
H6	N1	H8	108.816	H7	N1	H8	108.816

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: wB97X-D/CEP-31G*

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	-0.683
2	B	0.199
3	F	-0.215
4	F	-0.215
5	F	-0.215
6	H	0.376
7	H	0.376
8	H	0.376

	x	y	z
x	3.085	0.000	0.000
y	0.000	3.086	-0.007
z	0.000	-0.007	3.122

<r²>	83.622
(<r²>)^1/2	9.145

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)