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	hartrees
Energy at 0K	-684.863970
Energy at 298.15K
HF Energy	-684.863970
Nuclear repulsion energy	138.037976

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	1154	1109	466.56	1.11	0.26	0.42
2	A₁	623	599	33.11	6.42	0.11	0.19
3	A₁	382	367	11.68	2.44	0.59	0.75
4	B₁	563	541	60.30	2.08	0.75	0.86
5	B₂	1347	1295	362.73	0.00	0.75	0.86
6	B₂	314	302	6.16	3.35	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.444
Cl2	0.000	1.334
F3	1.166	-1.137
F4	-1.166	-1.137

	B1	Cl2	F3	F4
B1		1.7782	1.3566	1.3566
Cl2	1.7782		2.7327	2.7327
F3	1.3566	2.7327		2.3321
F4	1.3566	2.7327	2.3321

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.730		Cl2	B1	F4	120.730
F3	B1	F4	118.540

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: B3LYP/SDD

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	0.382
2	Cl	0.003
3	F	-0.192
4	F	-0.192

	x	y	z	Total
	0.000	0.000	0.415	0.415
CHELPG
AIM
ESP

<r²>	97.321
(<r²>)^1/2	9.865

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)