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	hartrees
Energy at 0K	-381.174619
Energy at 298.15K
HF Energy	-381.174619
Nuclear repulsion energy	191.865021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3493	3493	15.60	100.37	0.01	0.01
2	A₁	1321	1321	220.09	0.11	0.34	0.51
3	A₁	906	906	258.84	1.36	0.14	0.25
4	A₁	690	690	125.98	3.44	0.02	0.04
5	A₁	457	457	2.65	1.98	0.31	0.47
6	A₂	133	133	0.00	0.00	0.75	0.86
7	E	3611	3611	61.93	27.07	0.75	0.86
7	E	3611	3611	61.63	27.15	0.75	0.86
8	E	1645	1645	26.33	2.67	0.75	0.86
8	E	1645	1645	26.39	2.66	0.75	0.86
9	E	1268	1268	391.40	0.39	0.75	0.86
9	E	1268	1268	391.89	0.39	0.75	0.86
10	E	804	804	0.44	0.84	0.75	0.86
10	E	804	804	0.45	0.84	0.75	0.86
11	E	446	446	1.34	0.26	0.75	0.86
11	E	446	446	1.36	0.24	0.75	0.86
12	E	276	276	10.03	0.17	0.75	0.86
12	E	275	275	10.01	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.463
B2	0.000	0.000	-0.214
F3	0.000	1.323	-0.541
F4	1.146	-0.662	-0.541
F5	-1.146	-0.662	-0.541
H6	0.000	-0.954	1.811
H7	0.827	0.477	1.811
H8	-0.827	0.477	1.811

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.6770	2.4017	2.4017	2.4017	1.0158	1.0158	1.0158
B2	1.6770		1.3631	1.3631	1.3631	2.2385	2.2385	2.2385
F3	2.4017	1.3631		2.2919	2.2919	3.2742	2.6327	2.6327
F4	2.4017	1.3631	2.2919		2.2919	2.6327	2.6327	3.2742
F5	2.4017	1.3631	2.2919	2.2919		2.6327	3.2742	2.6327
H6	1.0158	2.2385	3.2742	2.6327	2.6327		1.6531	1.6531
H7	1.0158	2.2385	2.6327	2.6327	3.2742	1.6531		1.6531
H8	1.0158	2.2385	2.6327	3.2742	2.6327	1.6531	1.6531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.894	N1	B2	F4	103.894
N1	B2	F5	103.894	B2	N1	H6	110.021
B2	N1	H7	110.021	B2	N1	H8	110.021
F3	B2	F4	114.426	F3	B2	F5	114.426
F4	B2	F5	114.426	H6	N1	H7	108.916
H6	N1	H8	108.916	H7	N1	H8	108.916

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.774
2	B	0.777
3	F	-0.289
4	F	-0.289
5	F	-0.289
6	H	0.288
7	H	0.288
8	H	0.288

	x	y	z
x	3.788	0.000	0.000
y	0.000	3.788	-0.002
z	0.000	-0.002	4.085

<r²>	99.273
(<r²>)^1/2	9.964

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)