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	hartrees
Energy at 0K	-684.712232
Energy at 298.15K
HF Energy	-684.712232
Nuclear repulsion energy	137.416004

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	1146	1146	429.28	0.89	0.29	0.45
2	A₁	628	628	33.95	6.68	0.11	0.19
3	A₁	390	390	6.77	2.56	0.57	0.73
4	B₁	541	541	56.05	2.73	0.75	0.86
5	B₂	1351	1351	280.53	0.01	0.75	0.86
6	B₂	325	325	5.45	3.75	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.449
Cl2	0.000	1.341
F3	1.171	-1.142
F4	-1.171	-1.142

	B1	Cl2	F3	F4
B1		1.7900	1.3607	1.3607
Cl2	1.7900		2.7450	2.7450
F3	1.3607	2.7450		2.3426
F4	1.3607	2.7450	2.3426

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.595		Cl2	B1	F4	120.595
F3	B1	F4	118.809

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: B97D3/6-31G

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	0.588
2	Cl	-0.073
3	F	-0.258
4	F	-0.258

	x	y	z	Total
	0.000	0.000	0.022	0.022
CHELPG
AIM
ESP

<r²>	97.630
(<r²>)^1/2	9.881

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)