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	hartrees
Energy at 0K	-681.154154
Energy at 298.15K
HF Energy	-681.154154
Nuclear repulsion energy	139.220277

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	1254	1195	369.82	0.91	0.17	0.29
2	A₁	675	643	39.50	5.54	0.09	0.17
3	A₁	415	395	3.83	2.21	0.54	0.70
4	B₁	578	551	35.55	1.32	0.75	0.86
5	B₂	1479	1411	189.79	0.01	0.75	0.86
6	B₂	342	326	4.03	2.59	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.425
Cl2	0.000	1.323
F3	1.154	-1.131
F4	-1.154	-1.131

	B1	Cl2	F3	F4
B1		1.7477	1.3530	1.3530
Cl2	1.7477		2.7120	2.7120
F3	1.3530	2.7120		2.3077
F4	1.3530	2.7120	2.3077

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	121.480		Cl2	B1	F4	121.480
F3	B1	F4	117.039

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: PBEPBE/3-21G*

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	0.597
2	Cl	-0.212
3	F	-0.193
4	F	-0.193

	x	y	z	Total
	0.000	0.000	0.058	0.058
CHELPG
AIM
ESP

<r²>	95.245
(<r²>)^1/2	9.759

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)