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	hartrees
Energy at 0K	-380.916926
Energy at 298.15K	-380.921920
HF Energy	-380.916926
Nuclear repulsion energy	189.364420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3379	3341	6.69
2	A₁	1275	1260	181.58
3	A₁	857	847	235.24
4	A₁	652	645	103.53
5	A₁	426	422	0.97
6	A₂	122	121	0.00
7	E	3493	3454	42.20
7	E	3493	3454	42.20
8	E	1601	1583	23.89
8	E	1601	1583	23.89
9	E	1187	1174	366.91
9	E	1187	1174	366.89
10	E	777	769	0.01
10	E	777	769	0.01
11	E	427	422	0.64
11	E	427	422	0.64
12	E	265	262	9.39
12	E	265	262	9.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.480
B2	0.000	0.000	-0.212
F3	0.000	1.342	-0.548
F4	1.162	-0.671	-0.548
F5	-1.162	-0.671	-0.548
H6	0.000	-0.960	1.835
H7	0.831	0.480	1.835
H8	-0.831	0.480	1.835

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6926	2.4326	2.4326	2.4326	1.0232	1.0232	1.0232
B2	1.6926		1.3835	1.3835	1.3835	2.2611	2.2611	2.2611
F3	2.4326	1.3835		2.3244	2.3244	3.3136	2.6676	2.6676
F4	2.4326	1.3835	2.3244		2.3244	2.6676	2.6676	3.3136
F5	2.4326	1.3835	2.3244	2.3244		2.6676	3.3136	2.6676
H6	1.0232	2.2611	3.3136	2.6676	2.6676		1.6623	1.6623
H7	1.0232	2.2611	2.6676	2.6676	3.3136	1.6623		1.6623
H8	1.0232	2.2611	2.6676	3.3136	2.6676	1.6623	1.6623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	104.072	N1	B2	F4	104.072
N1	B2	F5	104.072	B2	N1	H6	110.286
B2	N1	H7	110.286	B2	N1	H8	110.286
F3	B2	F4	114.288	F3	B2	F5	114.288
F4	B2	F5	114.288	H6	N1	H7	108.644
H6	N1	H8	108.644	H7	N1	H8	108.644

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: PBEPBEultrafine/aug-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	0.305
2	B	1.229
3	F	-0.601
4	F	-0.601
5	F	-0.601
6	H	0.090
7	H	0.090
8	H	0.090

	x	y	z	Total
	0.000	0.000	6.024	6.024
CHELPG
AIM
ESP

<r²>	101.697
(<r²>)^1/2	10.084

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)