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	hartrees
Energy at 0K	-381.258243
Energy at 298.15K	-381.263311
HF Energy	-381.258243
Nuclear repulsion energy	190.291900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3476	3359	11.14
2	A₁	1370	1324	221.42
3	A₁	862	833	253.53
4	A₁	659	637	143.86
5	A₁	422	408	0.03
6	A₂	132	127	0.00
7	E	3587	3466	34.86
7	E	3587	3466	34.86
8	E	1714	1656	33.34
8	E	1714	1656	33.34
9	E	1243	1201	375.38
9	E	1243	1201	375.47
10	E	812	785	0.57
10	E	812	785	0.57
11	E	442	427	0.91
11	E	442	427	0.91
12	E	269	260	10.44
12	E	269	260	10.45

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.478
B2	0.000	0.000	-0.222
F3	0.000	1.335	-0.545
F4	1.156	-0.667	-0.545
F5	-1.156	-0.667	-0.545
H6	0.000	-0.953	1.831
H7	0.826	0.477	1.831
H8	-0.826	0.477	1.831

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.7001	2.4236	2.4236	2.4236	1.0165	1.0165	1.0165
B2	1.7001		1.3732	1.3732	1.3732	2.2636	2.2636	2.2636
F3	2.4236	1.3732		2.3118	2.3118	3.2985	2.6576	2.6576
F4	2.4236	1.3732	2.3118		2.3118	2.6576	2.6576	3.2985
F5	2.4236	1.3732	2.3118	2.3118		2.6576	3.2985	2.6576
H6	1.0165	2.2636	3.2985	2.6576	2.6576		1.6511	1.6511
H7	1.0165	2.2636	2.6576	2.6576	3.2985	1.6511		1.6511
H8	1.0165	2.2636	2.6576	3.2985	2.6576	1.6511	1.6511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.600	N1	B2	F4	103.600
N1	B2	F5	103.600	B2	N1	H6	110.319
B2	N1	H7	110.319	B2	N1	H8	110.319
F3	B2	F4	114.649	F3	B2	F5	114.649
F4	B2	F5	114.649	H6	N1	H7	108.610
H6	N1	H8	108.610	H7	N1	H8	108.610

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: B3LYP/6-311G*

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	-0.894
2	B	0.553
3	F	-0.275
4	F	-0.275
5	F	-0.275
6	H	0.389
7	H	0.389
8	H	0.389

	x	y	z
x	3.105	0.000	0.000
y	0.000	3.105	-0.000
z	0.000	-0.000	3.244

<r²>	100.460
(<r²>)^1/2	10.023

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)