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	hartrees
Energy at 0K	-381.042445
Energy at 298.15K	-381.047598
HF Energy	-381.042445
Nuclear repulsion energy	190.908299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3475	3309	19.84
2	A₁	1348	1284	257.35
3	A₁	908	865	276.83
4	A₁	691	658	109.53
5	A₁	461	439	5.93
6	A₂	131	124	0.00
7	E	3606	3433	72.19
7	E	3605	3433	72.10
8	E	1655	1576	35.42
8	E	1655	1576	35.31
9	E	1269	1209	428.58
9	E	1269	1209	428.31
10	E	814	775	0.78
10	E	814	775	0.78
11	E	441	419	1.45
11	E	440	419	1.46
12	E	279	265	10.77
12	E	279	265	10.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.463
B2	0.000	0.000	-0.211
F3	0.000	1.333	-0.542
F4	1.155	-0.667	-0.542
F5	-1.155	-0.667	-0.542
H6	0.000	-0.957	1.813
H7	0.828	0.478	1.813
H8	-0.828	0.478	1.813

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6742	2.4074	2.4074	2.4074	1.0186	1.0186	1.0186
B2	1.6742		1.3734	1.3734	1.3734	2.2388	2.2388	2.2388
F3	2.4074	1.3734		2.3090	2.3090	3.2842	2.6383	2.6383
F4	2.4074	1.3734	2.3090		2.3090	2.6383	2.6383	3.2842
F5	2.4074	1.3734	2.3090	2.3090		2.6383	3.2842	2.6383
H6	1.0186	2.2388	3.2842	2.6383	2.6383		1.6569	1.6569
H7	1.0186	2.2388	2.6383	2.6383	3.2842	1.6569		1.6569
H8	1.0186	2.2388	2.6383	3.2842	2.6383	1.6569	1.6569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.918	N1	B2	F4	103.918
N1	B2	F5	103.918	B2	N1	H6	110.092
B2	N1	H7	110.092	B2	N1	H8	110.092
F3	B2	F4	114.407	F3	B2	F5	114.407
F4	B2	F5	114.407	H6	N1	H7	108.843
H6	N1	H8	108.843	H7	N1	H8	108.843

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: M06-2X/6-31+G**

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	-0.976
2	B	1.313
3	F	-0.507
4	F	-0.507
5	F	-0.507
6	H	0.394
7	H	0.394
8	H	0.394

<r²>	100.073
(<r²>)^1/2	10.004

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)