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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	-487.517045
Energy at 298.15K	-487.397280
HF Energy	-487.517045
Nuclear repulsion energy	97.946998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	808	799	122.67
2	A₁	297	293	12.45
3	B₂	815	805	165.25

Atom	y (Å)	z (Å)
Si1	0.000	0.605
F2	1.251	-0.470
F3	-1.251	-0.470

	Si1	F2	F3
Si1		1.6500	1.6500
F2	1.6500		2.5028
F3	1.6500	2.5028

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

using model chemistry: LSDA/aug-cc-pVDZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-487.395476
Energy at 298.15K	-487.275632
HF Energy	-487.395476
Nuclear repulsion energy	96.528363

Number	Element	Mulliken
1	Si	0.824
2	F	-0.412
3	F	-0.412

	x	y	z	Total
	0.000	0.000	1.530	1.530
CHELPG
AIM
ESP

<r²>	51.630
(<r²>)^1/2	7.185

Number	Element	Mulliken
1	Si	0.821
2	F	-0.410
3	F	-0.410

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

using model chemistry: LSDA/aug-cc-pVDZ

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)