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	hartrees
Energy at 0K	-684.975376
Energy at 298.15K
HF Energy	-684.975376
Nuclear repulsion energy	141.422487

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	1217	1172	527.74	0.62	0.47	0.64
2	A₁	687	662	37.99	4.40	0.10	0.18
3	A₁	420	405	6.57	1.65	0.57	0.72
4	B₁	585	564	49.34	1.53	0.75	0.86
5	B₂	1414	1362	337.04	0.00	0.75	0.86
6	B₂	337	325	3.37	2.08	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.443
Cl2	0.000	1.304
F3	1.137	-1.109
F4	-1.137	-1.109

	B1	Cl2	F3	F4
B1		1.7474	1.3179	1.3179
Cl2	1.7474		2.6678	2.6678
F3	1.3179	2.6678		2.2746
F4	1.3179	2.6678	2.2746

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.347		Cl2	B1	F4	120.347
F3	B1	F4	119.305

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: TPSSh/6-311G*

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	0.463
2	Cl	-0.167
3	F	-0.148
4	F	-0.148

	x	y	z	Total
	0.000	0.000	-0.062	0.062
CHELPG
AIM
ESP

<r²>	92.891
(<r²>)^1/2	9.638

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)