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	hartrees
Energy at 0K	-379.010930
Energy at 298.15K
HF Energy	-379.010930
Nuclear repulsion energy	189.892295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3417	3245	13.24
2	A₁	1410	1339	267.41
3	A₁	969	920	271.54
4	A₁	713	677	93.57
5	A₁	473	449	16.53
6	A₂	87i	82i	0.00
7	E	3539	3360	54.26
7	E	3539	3360	54.26
8	E	1725	1638	38.65
8	E	1725	1638	38.65
9	E	1431	1359	294.19
9	E	1431	1359	294.18
10	E	889	844	12.93
10	E	889	844	12.93
11	E	456	433	1.37
11	E	456	433	1.37
12	E	254	241	13.86
12	E	254	241	13.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.468
B2	0.000	0.000	-0.208
F3	0.000	1.342	-0.543
F4	1.162	-0.671	-0.543
F5	-1.162	-0.671	-0.543
H6	0.000	-0.968	1.807
H7	0.838	0.484	1.807
H8	-0.838	0.484	1.807

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6761	2.4177	2.4177	2.4177	1.0255	1.0255	1.0255
B2	1.6761		1.3831	1.3831	1.3831	2.2352	2.2352	2.2352
F3	2.4177	1.3831		2.3244	2.3244	3.2950	2.6382	2.6382
F4	2.4177	1.3831	2.3244		2.3244	2.6382	2.6382	3.2950
F5	2.4177	1.3831	2.3244	2.3244		2.6382	3.2950	2.6382
H6	1.0255	2.2352	3.2950	2.6382	2.6382		1.6766	1.6766
H7	1.0255	2.2352	2.6382	2.6382	3.2950	1.6766		1.6766
H8	1.0255	2.2352	2.6382	3.2950	2.6382	1.6766	1.6766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	104.016	N1	B2	F4	104.016
N1	B2	F5	104.016	B2	N1	H6	109.279
B2	N1	H7	109.279	B2	N1	H8	109.279
F3	B2	F4	114.331	F3	B2	F5	114.331
F4	B2	F5	114.332	H6	N1	H7	109.663
H6	N1	H8	109.663	H7	N1	H8	109.663

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: mPW1PW91/3-21G*

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	-0.862
2	B	0.823
3	F	-0.360
4	F	-0.360
5	F	-0.360
6	H	0.373
7	H	0.373
8	H	0.373

<r²>	100.034
(<r²>)^1/2	10.002

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)