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	hartrees
Energy at 0K	-681.424415
Energy at 298.15K
HF Energy	-681.424415
Nuclear repulsion energy	139.368392

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	1278	1220	390.41	0.92	0.16	0.27
2	A₁	668	637	54.94	4.91	0.11	0.21
3	A₁	417	398	3.90	2.37	0.52	0.68
4	B₁	587	561	63.16	2.55	0.75	0.86
5	B₂	1551	1481	255.59	0.11	0.75	0.86
6	B₂	343	328	7.72	3.08	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.441
Cl2	0.000	1.328
F3	1.146	-1.132
F4	-1.146	-1.132

	B1	Cl2	F3	F4
B1		1.7696	1.3382	1.3382
Cl2	1.7696		2.7142	2.7142
F3	1.3382	2.7142		2.2922
F4	1.3382	2.7142	2.2922

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	121.076		Cl2	B1	F4	121.076
F3	B1	F4	117.849

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: mPW1PW91/3-21G

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	0.676
2	Cl	-0.195
3	F	-0.241
4	F	-0.241

	x	y	z	Total
	0.000	0.000	-0.394	0.394
CHELPG
AIM
ESP

<r²>	95.660
(<r²>)^1/2	9.781

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)