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	hartrees
Energy at 0K	-684.897063
Energy at 298.15K
HF Energy	-684.897063
Nuclear repulsion energy	141.029688

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	1218	1172	522.92	0.50	0.55	0.71
2	A₁	685	660	35.05	6.24	0.05	0.10
3	A₁	414	398	7.69	1.78	0.55	0.71
4	B₁	582	561	50.36	1.41	0.75	0.86
5	B₂	1405	1352	361.91	0.47	0.75	0.86
6	B₂	336	323	2.74	1.84	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.441
Cl2	0.000	1.307
F3	1.141	-1.112
F4	-1.141	-1.112

	B1	Cl2	F3	F4
B1		1.7473	1.3243	1.3243
Cl2	1.7473		2.6744	2.6744
F3	1.3243	2.6744		2.2830
F4	1.3243	2.6744	2.2830

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.460		Cl2	B1	F4	120.460
F3	B1	F4	119.081

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: TPSSh/6-31+G**

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	0.663
2	Cl	-0.056
3	F	-0.303
4	F	-0.303

	x	y	z	Total
	0.000	0.000	0.215	0.215
CHELPG
AIM
ESP

<r²>	93.394
(<r²>)^1/2	9.664

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)