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	hartrees
Energy at 0K	-239.568242
Energy at 298.15K
HF Energy	-239.568242
Nuclear repulsion energy	88.585589

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	1182	1182	494.19	1.25	0.12	0.22
2	A₁	642	642	29.92	5.49	0.11	0.19
3	A₁	387	387	13.60	2.27	0.61	0.76
4	B₁	574	574	72.45	1.89	0.75	0.86
5	B₂	1369	1369	388.85	0.02	0.75	0.86
6	B₂	322	322	7.47	3.41	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.440
Cl2	0.000	1.326
F3	1.165	-1.130
F4	-1.165	-1.130

	B1	Cl2	F3	F4
B1		1.7657	1.3542	1.3542
Cl2	1.7657		2.7183	2.7183
F3	1.3542	2.7183		2.3299
F4	1.3542	2.7183	2.3299

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.652		Cl2	B1	F4	120.652
F3	B1	F4	118.697

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: wB97X-D/LANL2DZ

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	0.437
2	Cl	-0.022
3	F	-0.208
4	F	-0.208

	x	y	z	Total
	0.000	0.000	0.229	0.229
CHELPG
AIM
ESP

<r²>	78.593
(<r²>)^1/2	8.865

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)