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	hartrees
Energy at 0K	-681.492159
Energy at 298.15K
HF Energy	-681.492159
Nuclear repulsion energy	139.017224

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	1239	1239	392.50	0.85	0.19	0.32
2	A₁	667	667	43.70	5.44	0.09	0.17
3	A₁	414	414	4.07	2.24	0.53	0.69
4	B₁	579	579	44.07	1.37	0.75	0.86
5	B₂	1470	1470	205.04	0.01	0.75	0.86
6	B₂	343	343	4.62	2.53	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.426
Cl2	0.000	1.324
F3	1.156	-1.132
F4	-1.156	-1.132

	B1	Cl2	F3	F4
B1		1.7509	1.3547	1.3547
Cl2	1.7509		2.7152	2.7152
F3	1.3547	2.7152		2.3126
F4	1.3547	2.7152	2.3126

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	121.401		Cl2	B1	F4	121.401
F3	B1	F4	117.197

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: B97D3/3-21G*

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	0.683
2	Cl	-0.230
3	F	-0.226
4	F	-0.226

	x	y	z	Total
	0.000	0.000	0.110	0.110
CHELPG
AIM
ESP

<r²>	95.467
(<r²>)^1/2	9.771

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)