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	hartrees
Energy at 0K	-381.145760
Energy at 298.15K	-381.150813
HF Energy	-381.145760
Nuclear repulsion energy	190.394091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3468	3332	12.38
2	A₁	1324	1272	209.03
3	A₁	884	850	221.90
4	A₁	663	637	143.66
5	A₁	421	404	0.47
6	A₂	125	120	0.00
7	E	3596	3455	40.06
7	E	3596	3455	40.05
8	E	1663	1598	26.87
8	E	1663	1598	26.87
9	E	1302	1251	340.51
9	E	1302	1251	340.56
10	E	798	767	3.67
10	E	798	767	3.68
11	E	450	432	0.44
11	E	450	432	0.44
12	E	264	254	11.56
12	E	264	254	11.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.480
B2	0.000	0.000	-0.229
F3	0.000	1.333	-0.545
F4	1.154	-0.666	-0.545
F5	-1.154	-0.666	-0.545
H6	0.000	-0.955	1.835
H7	0.827	0.477	1.835
H8	-0.827	0.477	1.835

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.7092	2.4240	2.4240	2.4240	1.0186	1.0186	1.0186
B2	1.7092		1.3696	1.3696	1.3696	2.2743	2.2743	2.2743
F3	2.4240	1.3696		2.3083	2.3083	3.3009	2.6606	2.6606
F4	2.4240	1.3696	2.3083		2.3083	2.6606	2.6606	3.3009
F5	2.4240	1.3696	2.3083	2.3083		2.6606	3.3009	2.6606
H6	1.0186	2.2743	3.3009	2.6606	2.6606		1.6536	1.6536
H7	1.0186	2.2743	2.6606	2.6606	3.3009	1.6536		1.6536
H8	1.0186	2.2743	2.6606	3.3009	2.6606	1.6536	1.6536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.320	N1	B2	F4	103.320
N1	B2	F5	103.320	B2	N1	H6	110.401
B2	N1	H7	110.401	B2	N1	H8	110.401
F3	B2	F4	114.858	F3	B2	F5	114.858
F4	B2	F5	114.858	H6	N1	H7	108.526
H6	N1	H8	108.526	H7	N1	H8	108.526

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: B3LYPultrafine/6-31G**

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	-0.661
2	B	0.672
3	F	-0.314
4	F	-0.314
5	F	-0.314
6	H	0.310
7	H	0.310
8	H	0.310

<r²>	99.908
(<r²>)^1/2	9.995

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)