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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	-489.397252
Energy at 298.15K
HF Energy	-489.397252
Nuclear repulsion energy	100.160717

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	837	806	130.70	3.77	0.61	0.76
2	A₁	334	322	16.88	0.62	0.30	0.46
3	B₂	851	819	173.50	5.01	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.577
F2	1.240	-0.449
F3	-1.240	-0.449

	Si1	F2	F3
Si1		1.6090	1.6090
F2	1.6090		2.4800
F3	1.6090	2.4800

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

using model chemistry: B3LYP/Def2TZVPP

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	-489.280315
Energy at 298.15K	-489.160530
HF Energy	-489.280315
Nuclear repulsion energy	98.953134

Number	Element	Mulliken
1	Si	0.559
2	F	-0.280
3	F	-0.280

	x	y	z	Total
	0.000	0.000	1.208	1.208
CHELPG
AIM
ESP

<r²>	50.129
(<r²>)^1/2	7.080

	Si1	F2	F3
Si1		1.6038	1.6038
F2	1.6038		2.6897
F3	1.6038	2.6897

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

using model chemistry: B3LYP/Def2TZVPP

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)