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	hartrees
Energy at 0K	-380.996446
Energy at 298.15K	-381.001449
HF Energy	-380.996446
Nuclear repulsion energy	186.264283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3340	3315	4.27
2	A₁	1367	1356	228.04
3	A₁	851	845	281.44
4	A₁	641	636	85.54
5	A₁	427	424	5.94
6	A₂	145	144	0.00
7	E	3477	3450	30.48
7	E	3477	3450	30.48
8	E	1676	1664	40.64
8	E	1676	1663	40.63
9	E	1242	1232	310.54
9	E	1242	1232	310.60
10	E	845	839	0.41
10	E	845	839	0.41
11	E	419	416	0.91
11	E	419	416	0.91
12	E	249	247	11.56
12	E	249	247	11.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.487
B2	0.000	0.000	-0.209
F3	0.000	1.375	-0.550
F4	1.191	-0.688	-0.550
F5	-1.191	-0.688	-0.550
H6	0.000	-0.972	1.825
H7	0.842	0.486	1.825
H8	-0.842	0.486	1.825

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6956	2.4576	2.4576	2.4576	1.0292	1.0292	1.0292
B2	1.6956		1.4168	1.4168	1.4168	2.2542	2.2542	2.2542
F3	2.4576	1.4168		2.3818	2.3818	3.3392	2.6721	2.6721
F4	2.4576	1.4168	2.3818		2.3818	2.6721	2.6721	3.3392
F5	2.4576	1.4168	2.3818	2.3818		2.6721	3.3392	2.6721
H6	1.0292	2.2542	3.3392	2.6721	2.6721		1.6836	1.6836
H7	1.0292	2.2542	2.6721	2.6721	3.3392	1.6836		1.6836
H8	1.0292	2.2542	2.6721	3.3392	2.6721	1.6836	1.6836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.936	N1	B2	F4	103.936
N1	B2	F5	103.936	B2	N1	H6	109.188
B2	N1	H7	109.188	B2	N1	H8	109.188
F3	B2	F4	114.393	F3	B2	F5	114.393
F4	B2	F5	114.393	H6	N1	H7	109.753
H6	N1	H8	109.753	H7	N1	H8	109.753

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: BLYP/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	-0.775
2	B	0.747
3	F	-0.343
4	F	-0.343
5	F	-0.343
6	H	0.353
7	H	0.353
8	H	0.353

	x	y	z
x	2.905	0.000	0.000
y	0.000	2.905	-0.000
z	0.000	-0.000	2.778

<r²>	103.871
(<r²>)^1/2	10.192

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)