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	hartrees
Energy at 0K	-381.165477
Energy at 298.15K	-381.170663
HF Energy	-381.165477
Nuclear repulsion energy	187.650277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3444	3311	15.10
2	A₁	1437	1382	290.31
3	A₁	886	851	358.21
4	A₁	669	643	34.89
5	A₁	464	446	26.00
6	A₂	191	183	0.00
7	E	3587	3448	56.40
7	E	3587	3448	56.40
8	E	1695	1629	45.52
8	E	1695	1629	45.52
9	E	1216	1169	392.89
9	E	1216	1169	392.93
10	E	889	855	2.85
10	E	889	855	2.85
11	E	410	394	1.51
11	E	410	394	1.51
12	E	273	262	13.31
12	E	273	262	13.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.465
B2	0.000	0.000	-0.185
F3	0.000	1.368	-0.545
F4	1.185	-0.684	-0.545
F5	-1.185	-0.684	-0.545
H6	0.000	-0.969	1.796
H7	0.839	0.485	1.796
H8	-0.839	0.485	1.796

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6504	2.4316	2.4316	2.4316	1.0243	1.0243	1.0243
B2	1.6504		1.4147	1.4147	1.4147	2.2058	2.2058	2.2058
F3	2.4316	1.4147		2.3698	2.3698	3.3083	2.6393	2.6393
F4	2.4316	1.4147	2.3698		2.3698	2.6393	2.6393	3.3083
F5	2.4316	1.4147	2.3698	2.3698		2.6393	3.3083	2.6393
H6	1.0243	2.2058	3.3083	2.6393	2.6393		1.6789	1.6789
H7	1.0243	2.2058	2.6393	2.6393	3.3083	1.6789		1.6789
H8	1.0243	2.2058	2.6393	3.3083	2.6393	1.6789	1.6789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	104.730	N1	B2	F4	104.730
N1	B2	F5	104.730	B2	N1	H6	108.853
B2	N1	H7	108.853	B2	N1	H8	108.853
F3	B2	F4	113.768	F3	B2	F5	113.768
F4	B2	F5	113.768	H6	N1	H7	110.082
H6	N1	H8	110.082	H7	N1	H8	110.082

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: B3LYP/LANL2DZ

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	-0.722
2	B	0.470
3	F	-0.310
4	F	-0.310
5	F	-0.310
6	H	0.394
7	H	0.394
8	H	0.394

	x	y	z
x	2.953	0.000	0.000
y	0.000	2.953	-0.000
z	0.000	-0.000	2.812

<r²>	103.038
(<r²>)^1/2	10.151

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)