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	hartrees
Energy at 0K	-684.455997
Energy at 298.15K
HF Energy	-684.455997
Nuclear repulsion energy	140.607375

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	1214	1194	438.50	1.00	0.22	0.37
2	A₁	676	665	35.93	5.44	0.09	0.16
3	A₁	413	407	4.09	1.67	0.52	0.68
4	B₁	576	566	38.20	1.82	0.75	0.86
5	B₂	1434	1410	282.75	0.03	0.75	0.86
6	B₂	335	329	2.78	2.25	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.447
Cl2	0.000	1.312
F3	1.144	-1.115
F4	-1.144	-1.115

	B1	Cl2	F3	F4
B1		1.7586	1.3249	1.3249
Cl2	1.7586		2.6830	2.6830
F3	1.3249	2.6830		2.2881
F4	1.3249	2.6830	2.2881

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.290		Cl2	B1	F4	120.290
F3	B1	F4	119.421

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: PBEPBEultrafine/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	0.425
2	Cl	-0.125
3	F	-0.150
4	F	-0.150

	x	y	z	Total
	0.000	0.000	-0.220	0.220
CHELPG
AIM
ESP

<r²>	93.371
(<r²>)^1/2	9.663

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)