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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	-489.411890
Energy at 298.15K
HF Energy	-489.411890
Nuclear repulsion energy	100.096951

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	805	132.34	4.14	0.63	0.77
2	A₁	333	323	17.08	0.84	0.12	0.21
3	B₂	843	816	176.79	5.96	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.578
F2	1.240	-0.450
F3	-1.240	-0.450

	Si1	F2	F3
Si1		1.6104	1.6104
F2	1.6104		2.4793
F3	1.6104	2.4793

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-489.295304
Energy at 298.15K	-489.175518
HF Energy	-489.295304
Nuclear repulsion energy	98.947717

Number	Element	Mulliken
1	Si	1.188
2	F	-0.594
3	F	-0.594

	x	y	z	Total
	0.000	0.000	1.256	1.256
CHELPG
AIM
ESP

<r²>	50.309
(<r²>)^1/2	7.093

Number	Element	Mulliken
1	Si	1.138
2	F	-0.569
3	F	-0.569

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

using model chemistry: B3LYP/aug-cc-pVQZ

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)