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	hartrees
Energy at 0K	-681.582211
Energy at 298.15K
HF Energy	-681.582211
Nuclear repulsion energy	139.735565

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	1277	1233	406.75	0.77	0.15	0.26
2	A₁	686	662	43.60	5.01	0.09	0.17
3	A₁	420	405	5.24	2.08	0.54	0.70
4	B₁	587	567	48.69	1.27	0.75	0.86
5	B₂	1507	1455	217.77	0.00	0.75	0.86
6	B₂	346	334	5.08	2.41	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.424
Cl2	0.000	1.318
F3	1.149	-1.127
F4	-1.149	-1.127

	B1	Cl2	F3	F4
B1		1.7419	1.3476	1.3476
Cl2	1.7419		2.7021	2.7021
F3	1.3476	2.7021		2.2987
F4	1.3476	2.7021	2.2987

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	121.473		Cl2	B1	F4	121.473
F3	B1	F4	117.054

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: TPSSh/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	0.714
2	Cl	-0.244
3	F	-0.235
4	F	-0.235

	x	y	z	Total
	0.000	0.000	0.109	0.109
CHELPG
AIM
ESP

<r²>	94.771
(<r²>)^1/2	9.735

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)