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	hartrees
Energy at 0K	-684.637735
Energy at 298.15K
HF Energy	-684.637735
Nuclear repulsion energy	142.129605

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	1253	1253	495.03	0.52	0.59	0.74
2	A₁	701	701	36.75	5.03	0.05	0.09
3	A₁	425	425	7.20	1.24	0.42	0.59
4	B₁	598	598	46.79	0.65	0.75	0.86
5	B₂	1449	1449	327.21	0.27	0.75	0.86
6	B₂	341	341	2.28	1.06	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.440
Cl2	0.000	1.300
F3	1.129	-1.105
F4	-1.129	-1.105

	B1	Cl2	F3	F4
B1		1.7398	1.3104	1.3104
Cl2	1.7398		2.6566	2.6566
F3	1.3104	2.6566		2.2585
F4	1.3104	2.6566	2.2585

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.486		Cl2	B1	F4	120.486
F3	B1	F4	119.029

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: PBE1PBE/Def2TZVPP

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	0.529
2	Cl	-0.117
3	F	-0.206
4	F	-0.206

	x	y	z	Total
	0.000	0.000	0.279	0.279
CHELPG
AIM
ESP

<r²>	92.047
(<r²>)^1/2	9.594

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)