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	hartrees
Energy at 0K	-684.798811
Energy at 298.15K
HF Energy	-684.798811
Nuclear repulsion energy	139.068812

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	1206	1150	466.16	0.62	0.22	0.36
2	A₁	662	631	32.26	5.66	0.11	0.19
3	A₁	403	384	9.69	2.14	0.59	0.74
4	B₁	559	533	69.48	2.56	0.75	0.86
5	B₂	1409	1344	314.24	0.08	0.75	0.86
6	B₂	334	318	6.36	3.42	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.441
Cl2	0.000	1.325
F3	1.157	-1.129
F4	-1.157	-1.129

	B1	Cl2	F3	F4
B1		1.7659	1.3460	1.3460
Cl2	1.7659		2.7126	2.7126
F3	1.3460	2.7126		2.3145
F4	1.3460	2.7126	2.3145

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.713		Cl2	B1	F4	120.713
F3	B1	F4	118.575

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: B1B95/6-31G

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	0.624
2	Cl	-0.070
3	F	-0.277
4	F	-0.277

	x	y	z	Total
	0.000	0.000	0.107	0.107
CHELPG
AIM
ESP

<r²>	95.829
(<r²>)^1/2	9.789

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)