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	hartrees
Energy at 0K	-685.017960
Energy at 298.15K
HF Energy	-685.017960
Nuclear repulsion energy	141.471239

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	1222	1179	489.25	0.49	0.55	0.71
2	A₁	686	662	37.45	8.76	0.03	0.05
3	A₁	417	403	6.60	1.38	0.34	0.51
4	B₁	587	567	42.49	0.41	0.75	0.86
5	B₂	1415	1366	319.84	0.92	0.75	0.86
6	B₂	335	324	2.20	0.74	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.442
Cl2	0.000	1.305
F3	1.135	-1.110
F4	-1.135	-1.110

	B1	Cl2	F3	F4
B1		1.7476	1.3168	1.3168
Cl2	1.7476		2.6683	2.6683
F3	1.3168	2.6683		2.2704
F4	1.3168	2.6683	2.2704

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.445		Cl2	B1	F4	120.445
F3	B1	F4	119.111

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: TPSSh/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	B	0.713
2	Cl	0.049
3	F	-0.381
4	F	-0.381

	x	y	z	Total
	0.000	0.000	0.206	0.206
CHELPG
AIM
ESP

<r²>	92.840
(<r²>)^1/2	9.635

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)