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	hartrees
Energy at 0K	-381.052312
Energy at 298.15K	-381.057437
HF Energy	-381.052312
Nuclear repulsion energy	187.691504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3432	3302	8.17
2	A₁	1434	1380	258.61
3	A₁	890	856	319.40
4	A₁	671	645	66.60
5	A₁	448	431	15.50
6	A₂	158	152	0.00
7	E	3572	3437	43.63
7	E	3572	3437	43.63
8	E	1730	1665	46.60
8	E	1730	1665	46.60
9	E	1278	1229	340.46
9	E	1278	1229	340.49
10	E	882	849	0.26
10	E	882	849	0.26
11	E	422	406	1.46
11	E	422	406	1.46
12	E	257	247	12.01
12	E	257	247	12.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.469
B2	0.000	0.000	-0.200
F3	0.000	1.367	-0.544
F4	1.184	-0.683	-0.544
F5	-1.184	-0.683	-0.544
H6	0.000	-0.965	1.806
H7	0.835	0.482	1.806
H8	-0.835	0.482	1.806

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6693	2.4336	2.4336	2.4336	1.0216	1.0216	1.0216
B2	1.6693		1.4096	1.4096	1.4096	2.2259	2.2259	2.2259
F3	2.4336	1.4096		2.3676	2.3676	3.3104	2.6464	2.6464
F4	2.4336	1.4096	2.3676		2.3676	2.6464	2.6464	3.3104
F5	2.4336	1.4096	2.3676	2.3676		2.6464	3.3104	2.6464
H6	1.0216	2.2259	3.3104	2.6464	2.6464		1.6706	1.6706
H7	1.0216	2.2259	2.6464	2.6464	3.3104	1.6706		1.6706
H8	1.0216	2.2259	2.6464	3.3104	2.6464	1.6706	1.6706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	104.129	N1	B2	F4	104.129
N1	B2	F5	104.129	B2	N1	H6	109.242
B2	N1	H7	109.242	B2	N1	H8	109.242
F3	B2	F4	114.243	F3	B2	F5	114.243
F4	B2	F5	114.243	H6	N1	H7	109.700
H6	N1	H8	109.700	H7	N1	H8	109.700

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: TPSSh/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	-0.872
2	B	0.884
3	F	-0.385
4	F	-0.385
5	F	-0.385
6	H	0.381
7	H	0.381
8	H	0.381

<r²>	102.470
(<r²>)^1/2	10.123

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)