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	hartrees
Energy at 0K	-684.491327
Energy at 298.15K
HF Energy	-684.491327
Nuclear repulsion energy	140.174073

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	1202	1195	439.34	0.99	0.37	0.54
2	A₁	673	669	27.37	4.93	0.09	0.17
3	A₁	410	408	5.49	1.65	0.55	0.71
4	B₁	573	570	34.77	1.27	0.75	0.86
5	B₂	1394	1386	275.62	0.08	0.75	0.86
6	B₂	330	328	2.34	1.85	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.443
Cl2	0.000	1.314
F3	1.150	-1.118
F4	-1.150	-1.118

	B1	Cl2	F3	F4
B1		1.7567	1.3332	1.3332
Cl2	1.7567		2.6896	2.6896
F3	1.3332	2.6896		2.2996
F4	1.3332	2.6896	2.2996

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.407		Cl2	B1	F4	120.407
F3	B1	F4	119.187

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: PBEPBE/cc-pVDZ

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	0.164
2	Cl	-0.076
3	F	-0.044
4	F	-0.044

	x	y	z	Total
	0.000	0.000	0.103	0.103
CHELPG
AIM
ESP

<r²>	93.819
(<r²>)^1/2	9.686

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)