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	hartrees
Energy at 0K	-684.594599
Energy at 298.15K
HF Energy	-684.594599
Nuclear repulsion energy	140.827019

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	1194	1186	465.97	0.57	0.62	0.76
2	A₁	673	669	33.90	9.77	0.03	0.05
3	A₁	409	406	6.24	1.47	0.35	0.52
4	B₁	574	570	36.45	0.42	0.75	0.86
5	B₂	1379	1370	305.88	1.21	0.75	0.86
6	B₂	329	327	1.87	0.81	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.443
Cl2	0.000	1.310
F3	1.142	-1.114
F4	-1.142	-1.114

	B1	Cl2	F3	F4
B1		1.7527	1.3245	1.3245
Cl2	1.7527		2.6790	2.6790
F3	1.3245	2.6790		2.2845
F4	1.3245	2.6790	2.2845

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.415		Cl2	B1	F4	120.415
F3	B1	F4	119.171

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.676
2	Cl	0.031
3	F	-0.353
4	F	-0.353

	x	y	z	Total
	0.000	0.000	0.233	0.233
CHELPG
AIM
ESP

<r²>	93.591
(<r²>)^1/2	9.674

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)