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	hartrees
Energy at 0K	-684.913111
Energy at 298.15K
HF Energy	-684.913111
Nuclear repulsion energy	140.543496

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	1189	1172	508.27	0.59	0.39	0.56
2	A₁	667	657	40.82	5.58	0.06	0.11
3	A₁	411	405	5.75	2.10	0.51	0.68
4	B₁	577	568	46.52	1.33	0.75	0.86
5	B₂	1389	1369	356.58	0.28	0.75	0.86
6	B₂	335	331	2.59	2.11	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.446
Cl2	0.000	1.313
F3	1.143	-1.116
F4	-1.143	-1.116

	B1	Cl2	F3	F4
B1		1.7598	1.3252	1.3252
Cl2	1.7598		2.6853	2.6853
F3	1.3252	2.6853		2.2869
F4	1.3252	2.6853	2.2869

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.364		Cl2	B1	F4	120.364
F3	B1	F4	119.272

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: B97D3/TZVP

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	0.435
2	Cl	-0.099
3	F	-0.168
4	F	-0.168

	x	y	z	Total
	0.000	0.000	0.174	0.174
CHELPG
AIM
ESP

<r²>	93.835
(<r²>)^1/2	9.687

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)