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	hartrees
Energy at 0K	-685.002488
Energy at 298.15K
HF Energy	-685.002488
Nuclear repulsion energy	142.140095

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	1258	1204	539.68	0.45	0.36	0.53
2	A₁	702	672	40.29	4.55	0.06	0.11
3	A₁	425	407	7.93	1.75	0.53	0.69
4	B₁	594	569	53.36	1.20	0.75	0.86
5	B₂	1460	1397	379.25	0.14	0.75	0.86
6	B₂	343	328	2.84	1.87	0.75	0.86

Atom	y (Å)	z (Å)
B1	0.000	-0.440
Cl2	0.000	1.299
F3	1.130	-1.105
F4	-1.130	-1.105

	B1	Cl2	F3	F4
B1		1.7396	1.3104	1.3104
Cl2	1.7396		2.6561	2.6561
F3	1.3104	2.6561		2.2591
F4	1.3104	2.6561	2.2591

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	B1	F3	120.462		Cl2	B1	F4	120.462
F3	B1	F4	119.076

All results from a given calculation for BClF₂ (Chlorodifluoroborane)

using model chemistry: B1B95/TZVP

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	0.455
2	Cl	-0.094
3	F	-0.181
4	F	-0.181

	x	y	z	Total
	0.000	0.000	0.241	0.241
CHELPG
AIM
ESP

<r²>	92.106
(<r²>)^1/2	9.597

All results from a given calculation for BClF2 (Chlorodifluoroborane)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for BClF₂ (Chlorodifluoroborane)