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	hartrees
Energy at 0K	-378.691100
Energy at 298.15K
HF Energy	-378.691100
Nuclear repulsion energy	188.301095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3132	3.74
2	A₁	1337	1275	214.47
3	A₁	929	885	220.92
4	A₁	682	651	85.64
5	A₁	450	430	10.87
6	A₂	114i	109i	0.00
7	E	3409	3250	32.26
7	E	3409	3250	32.26
8	E	1669	1592	29.91
8	E	1669	1592	29.91
9	E	1380	1316	247.37
9	E	1380	1316	247.34
10	E	845	806	12.50
10	E	845	806	12.50
11	E	443	422	0.55
11	E	443	422	0.55
12	E	236	225	14.09
12	E	236	225	14.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.480
B2	0.000	0.000	-0.214
F3	0.000	1.353	-0.547
F4	1.172	-0.676	-0.547
F5	-1.172	-0.676	-0.547
H6	0.000	-0.977	1.826
H7	0.846	0.489	1.826
H8	-0.846	0.489	1.826

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6941	2.4372	2.4372	2.4372	1.0366	1.0366	1.0366
B2	1.6941		1.3934	1.3934	1.3934	2.2623	2.2623	2.2623
F3	2.4372	1.3934		2.3435	2.3435	3.3260	2.6639	2.6639
F4	2.4372	1.3934	2.3435		2.3435	2.6639	2.6639	3.3260
F5	2.4372	1.3934	2.3435	2.3435		2.6639	3.3260	2.6639
H6	1.0366	2.2623	3.3260	2.6639	2.6639		1.6923	1.6923
H7	1.0366	2.2623	2.6639	2.6639	3.3260	1.6923		1.6924
H8	1.0366	2.2623	2.6639	3.3260	2.6639	1.6923	1.6924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.830	N1	B2	F4	103.830
N1	B2	F5	103.830	B2	N1	H6	109.516
B2	N1	H7	109.516	B2	N1	H8	109.516
F3	B2	F4	114.475	F3	B2	F5	114.475
F4	B2	F5	114.475	H6	N1	H7	109.427
H6	N1	H8	109.427	H7	N1	H8	109.427

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: PBEPBE/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	-0.788
2	B	0.653
3	F	-0.309
4	F	-0.309
5	F	-0.309
6	H	0.353
7	H	0.353
8	H	0.353

<r²>	101.451
(<r²>)^1/2	10.072

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)