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	hartrees
Energy at 0K	-239.629130
Energy at 298.15K
HF Energy	-239.629130
Nuclear repulsion energy	88.360000

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	1158	1113	466.73	1.27	0.22	0.36
2	A₁	628	603	32.93	6.25	0.11	0.20
3	A₁	383	368	12.00	2.39	0.60	0.75
4	B₁	564	543	62.23	2.23	0.75	0.86
5	B₂	1352	1300	363.66	0.01	0.75	0.86
6	B₂	316	304	6.56	3.58	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.442
Cl2	0.000	1.331
F3	1.167	-1.134
F4	-1.167	-1.134

	B1	Cl2	F3	F4
B1		1.7736	1.3566	1.3566
Cl2	1.7736		2.7278	2.7278
F3	1.3566	2.7278		2.3336
F4	1.3566	2.7278	2.3336

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.674		Cl2	B1	F4	120.674
F3	B1	F4	118.652

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: B3LYP/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	0.405
2	Cl	-0.014
3	F	-0.195
4	F	-0.195

	x	y	z	Total
	0.000	0.000	0.357	0.357
CHELPG
AIM
ESP

<r²>	78.945
(<r²>)^1/2	8.885

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)