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	hartrees
Energy at 0K	-224.262396
Energy at 298.15K	-224.263732
HF Energy	-224.262396
Nuclear repulsion energy	62.252421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2867	2576	146.63
2	A₁	1237	1111	150.41
3	A₁	569	512	26.72
4	B₁	1013	910	131.72
5	B₂	1539	1382	455.48
6	B₂	1201	1079	0.23

Atom	y (Å)	z (Å)
B1	0.000	0.454
H2	0.000	1.634
F3	1.120	-0.217
F4	-1.120	-0.217

	B1	H2	F3	F4
B1		1.1803	1.3057	1.3057
H2	1.1803		2.1638	2.1638
F3	1.3057	2.1638		2.2402
F4	1.3057	2.1638	2.2402

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	B1	F3	120.922		H2	B1	F4	120.922
F3	B1	F4	118.156

All results from a given calculation for BHF₂ (Difluoroborane)

using model chemistry: HF/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
You are here: Calculated > Energy > Optimized > Energy

	z	Total
	0.980	0.980
CHELPG	1.014	1.014
AIM	-0.334	0.334
ESP	1.022	1.022

Number	Element	Mulliken
1	B	0.701
2	H	-0.089
3	F	-0.306
4	F	-0.306

	x	y	z
x	1.223	0.000	0.000
y	0.000	1.743	-0.005
z	0.000	-0.005	1.788

<r²>	37.045
(<r²>)^1/2	6.086

All results from a given calculation for BHF2 (Difluoroborane)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for BHF₂ (Difluoroborane)