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	hartrees
Energy at 0K	-684.552970
Energy at 298.15K
HF Energy	-684.552970
Nuclear repulsion energy	140.799609

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	1190	1179	492.64	0.78	0.46	0.63
2	A₁	673	667	35.31	5.01	0.10	0.18
3	A₁	411	408	5.78	1.77	0.57	0.72
4	B₁	572	567	40.82	1.66	0.75	0.86
5	B₂	1386	1373	310.41	0.01	0.75	0.86
6	B₂	331	328	2.83	2.25	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.445
Cl2	0.000	1.309
F3	1.144	-1.113
F4	-1.144	-1.113

	B1	Cl2	F3	F4
B1		1.7542	1.3244	1.3244
Cl2	1.7542		2.6784	2.6784
F3	1.3244	2.6784		2.2874
F4	1.3244	2.6784	2.2874

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.279		Cl2	B1	F4	120.279
F3	B1	F4	119.443

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: PBEPBE/6-311G**

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	0.385
2	Cl	-0.147
3	F	-0.119
4	F	-0.119

	x	y	z	Total
	0.000	0.000	-0.091	0.091
CHELPG
AIM
ESP

<r²>	93.567
(<r²>)^1/2	9.673

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)