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	hartrees
Energy at 0K	-681.203582
Energy at 298.15K
HF Energy	-681.203582
Nuclear repulsion energy	140.368504

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	1306	1254	420.37	0.65	0.14	0.25
2	A₁	702	674	42.10	4.56	0.09	0.17
3	A₁	426	409	6.30	1.88	0.55	0.71
4	B₁	596	572	54.96	1.22	0.75	0.86
5	B₂	1536	1474	228.85	0.00	0.75	0.86
6	B₂	351	337	5.25	2.28	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.422
Cl2	0.000	1.312
F3	1.145	-1.122
F4	-1.145	-1.122

	B1	Cl2	F3	F4
B1		1.7336	1.3418	1.3418
Cl2	1.7336		2.6897	2.6897
F3	1.3418	2.6897		2.2891
F4	1.3418	2.6897	2.2891

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	121.465		Cl2	B1	F4	121.465
F3	B1	F4	117.070

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: PBE1PBE/3-21G*

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	0.729
2	Cl	-0.241
3	F	-0.244
4	F	-0.244

	x	y	z	Total
	0.000	0.000	0.186	0.186
CHELPG
AIM
ESP

<r²>	94.087
(<r²>)^1/2	9.700

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)