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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	-489.388945
Energy at 298.15K
HF Energy	-489.388945
Nuclear repulsion energy	99.606826

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	824	797	133.35	4.30	0.59	0.74
2	A₁	329	318	16.85	0.84	0.14	0.24
3	B₂	833	806	177.58	6.17	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.584
F2	1.243	-0.454
F3	-1.243	-0.454

	Si1	F2	F3
Si1		1.6190	1.6190
F2	1.6190		2.4860
F3	1.6190	2.4860

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-489.272166
Energy at 298.15K	-489.152368
HF Energy	-489.272166
Nuclear repulsion energy	98.385915

Number	Element	Mulliken
1	Si	0.874
2	F	-0.437
3	F	-0.437

	x	y	z	Total
	0.000	0.000	1.337	1.337
CHELPG
AIM
ESP

<r²>	50.647
(<r²>)^1/2	7.117

Number	Element	Mulliken
1	Si	0.833
2	F	-0.417
3	F	-0.417

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

using model chemistry: B3LYP/aug-cc-pVTZ

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)