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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	C2V	³B₁

	hartrees
Energy at 0K	-488.925280
Energy at 298.15K
HF Energy	-488.925280
Nuclear repulsion energy	99.663866

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	831	822	86.85	4.01	0.52	0.69
2	A₁	319	316	12.34	0.60	0.26	0.42
3	B₂	864	855	110.92	5.08	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.575
F2	1.251	-0.448
F3	-1.251	-0.448

	Si1	F2	F3
Si1		1.6158	1.6158
F2	1.6158		2.5015
F3	1.6158	2.5015

All results from a given calculation for SiF₂ (Silicon difluoride)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

State 1 (¹A₁)

State 2 (³B₁)

	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

	hartrees
Energy at 0K	-488.812835
Energy at 298.15K	-488.693024
HF Energy	-488.812835
Nuclear repulsion energy	98.202431

Number	Element	Mulliken
1	Si	0.251
2	F	-0.126
3	F	-0.126

	x	y	z	Total
	0.000	0.000	0.692	0.692
CHELPG
AIM
ESP

<r²>	50.295
(<r²>)^1/2	7.092

Number	Element	Mulliken
1	Si	0.239
2	F	-0.120
3	F	-0.120

All results from a given calculation for SiF2 (Silicon difluoride)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for SiF₂ (Silicon difluoride)

State 1 (¹A₁)

State 2 (³B₁)