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	hartrees
Energy at 0K	-381.118751
Energy at 298.15K	-381.123755
HF Energy	-381.118751
Nuclear repulsion energy	188.739935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3403	3354	7.19
2	A₁	1296	1278	181.94
3	A₁	843	831	247.04
4	A₁	639	630	143.38
5	A₁	400	394	1.46
6	A₂	138	136	0.00
7	E	3523	3473	36.04
7	E	3523	3473	36.02
8	E	1638	1614	25.66
8	E	1638	1614	25.67
9	E	1205	1188	402.80
9	E	1205	1188	402.79
10	E	782	771	0.27
10	E	782	771	0.27
11	E	433	427	0.62
11	E	433	427	0.62
12	E	267	264	9.93
12	E	267	263	9.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.499
B2	0.000	0.000	-0.226
F3	0.000	1.343	-0.553
F4	1.163	-0.672	-0.553
F5	-1.163	-0.672	-0.553
H6	0.000	-0.956	1.853
H7	0.828	0.478	1.853
H8	-0.828	0.478	1.853

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.7255	2.4522	2.4522	2.4522	1.0190	1.0190	1.0190
B2	1.7255		1.3822	1.3822	1.3822	2.2882	2.2882	2.2882
F3	2.4522	1.3822		2.3265	2.3265	3.3272	2.6868	2.6868
F4	2.4522	1.3822	2.3265		2.3265	2.6868	2.6868	3.3272
F5	2.4522	1.3822	2.3265	2.3265		2.6868	3.3272	2.6868
H6	1.0190	2.2882	3.3272	2.6868	2.6868		1.6554	1.6554
H7	1.0190	2.2882	2.6868	2.6868	3.3272	1.6554		1.6554
H8	1.0190	2.2882	2.6868	3.3272	2.6868	1.6554	1.6554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.647	N1	B2	F4	103.647
N1	B2	F5	103.647	B2	N1	H6	110.304
B2	N1	H7	110.304	B2	N1	H8	110.304
F3	B2	F4	114.613	F3	B2	F5	114.613
F4	B2	F5	114.613	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: B97D3/TZVP

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	-0.459
2	B	0.532
3	F	-0.286
4	F	-0.286
5	F	-0.286
6	H	0.261
7	H	0.261
8	H	0.261

	x	y	z
x	3.591	0.000	0.000
y	0.000	3.591	-0.001
z	0.000	-0.001	3.900

<r²>	102.245
(<r²>)^1/2	10.112

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)