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	hartrees
Energy at 0K	-681.035726
Energy at 298.15K
HF Energy	-681.035726
Nuclear repulsion energy	138.202418

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	1230	1219	342.34	1.29	0.17	0.29
2	A₁	644	638	49.86	5.84	0.11	0.20
3	A₁	406	402	2.09	2.73	0.52	0.68
4	B₁	569	564	39.90	2.66	0.75	0.86
5	B₂	1496	1482	209.60	0.03	0.75	0.86
6	B₂	335	332	5.89	3.42	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.444
Cl2	0.000	1.340
F3	1.155	-1.142
F4	-1.155	-1.142

	B1	Cl2	F3	F4
B1		1.7843	1.3495	1.3495
Cl2	1.7843		2.7376	2.7376
F3	1.3495	2.7376		2.3105
F4	1.3495	2.7376	2.3105

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	121.125		Cl2	B1	F4	121.125
F3	B1	F4	117.750

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: PBEPBEultrafine/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	0.539
2	Cl	-0.166
3	F	-0.186
4	F	-0.186

	x	y	z	Total
	0.000	0.000	-0.472	0.472
CHELPG
AIM
ESP

<r²>	96.866
(<r²>)^1/2	9.842

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)