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	hartrees
Energy at 0K	-378.961811
Energy at 298.15K
HF Energy	-378.961811
Nuclear repulsion energy	189.457598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3395	3264	11.09
2	A₁	1397	1343	258.98
3	A₁	958	921	264.97
4	A₁	705	677	96.62
5	A₁	467	449	13.76
6	A₂	88i	85i	0.00
7	E	3517	3381	48.96
7	E	3517	3381	48.96
8	E	1717	1650	37.15
8	E	1717	1650	37.15
9	E	1418	1363	289.78
9	E	1418	1363	289.77
10	E	880	846	12.70
10	E	880	846	12.70
11	E	454	436	1.22
11	E	454	436	1.22
12	E	252	242	13.82
12	E	252	242	13.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.473
B2	0.000	0.000	-0.210
F3	0.000	1.344	-0.545
F4	1.164	-0.672	-0.545
F5	-1.164	-0.672	-0.545
H6	0.000	-0.969	1.813
H7	0.840	0.485	1.813
H8	-0.840	0.485	1.813

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6832	2.4249	2.4249	2.4249	1.0271	1.0271	1.0271
B2	1.6832		1.3855	1.3855	1.3855	2.2428	2.2428	2.2428
F3	2.4249	1.3855		2.3287	2.3287	3.3033	2.6460	2.6460
F4	2.4249	1.3855	2.3287		2.3287	2.6460	2.6460	3.3033
F5	2.4249	1.3855	2.3287	2.3287		2.6460	3.3033	2.6460
H6	1.0271	2.2428	3.3033	2.6460	2.6460		1.6791	1.6791
H7	1.0271	2.2428	2.6460	2.6460	3.3033	1.6791		1.6791
H8	1.0271	2.2428	2.6460	3.3033	2.6460	1.6791	1.6791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.987	N1	B2	F4	103.987
N1	B2	F5	103.987	B2	N1	H6	109.293
B2	N1	H7	109.293	B2	N1	H8	109.293
F3	B2	F4	114.353	F3	B2	F5	114.353
F4	B2	F5	114.353	H6	N1	H7	109.649
H6	N1	H8	109.649	H7	N1	H8	109.649

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: B3PW91/3-21G

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	-0.849
2	B	0.801
3	F	-0.353
4	F	-0.353
5	F	-0.353
6	H	0.369
7	H	0.369
8	H	0.369

<r²>	100.433
(<r²>)^1/2	10.022

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)