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	hartrees
Energy at 0K	-380.908441
Energy at 298.15K	-380.913412
HF Energy	-380.908441
Nuclear repulsion energy	189.491900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3385	3361	7.37
2	A₁	1269	1260	171.09
3	A₁	860	854	222.86
4	A₁	650	645	114.52
5	A₁	420	418	0.11
6	A₂	111	111	0.00
7	E	3502	3477	40.04
7	E	3502	3477	40.04
8	E	1603	1592	23.48
8	E	1603	1592	23.48
9	E	1212	1204	325.62
9	E	1212	1204	325.61
10	E	773	767	0.49
10	E	773	767	0.49
11	E	431	428	0.46
11	E	431	428	0.46
12	E	263	261	10.25
12	E	263	261	10.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.483
B2	0.000	0.000	-0.218
F3	0.000	1.340	-0.548
F4	1.160	-0.670	-0.548
F5	-1.160	-0.670	-0.548
H6	0.000	-0.959	1.838
H7	0.831	0.480	1.838
H8	-0.831	0.480	1.838

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.7010	2.4337	2.4337	2.4337	1.0229	1.0229	1.0229
B2	1.7010		1.3801	1.3801	1.3801	2.2688	2.2688	2.2688
F3	2.4337	1.3801		2.3208	2.3208	3.3139	2.6694	2.6694
F4	2.4337	1.3801	2.3208		2.3208	2.6694	2.6694	3.3139
F5	2.4337	1.3801	2.3208	2.3208		2.6694	3.3139	2.6694
H6	1.0229	2.2688	3.3139	2.6694	2.6694		1.6616	1.6616
H7	1.0229	2.2688	2.6694	2.6694	3.3139	1.6616		1.6616
H8	1.0229	2.2688	2.6694	3.3139	2.6694	1.6616	1.6616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.860	N1	B2	F4	103.860
N1	B2	F5	103.860	B2	N1	H6	110.304
B2	N1	H7	110.304	B2	N1	H8	110.304
F3	B2	F4	114.451	F3	B2	F5	114.451
F4	B2	F5	114.451	H6	N1	H7	108.626
H6	N1	H8	108.626	H7	N1	H8	108.626

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.023
2	B	0.272
3	F	-0.246
4	F	-0.246
5	F	-0.246
6	H	0.163
7	H	0.163
8	H	0.163

<r²>	101.301
(<r²>)^1/2	10.065

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)