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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	-489.249865
Energy at 298.15K
HF Energy	-489.249865
Nuclear repulsion energy	97.937441

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	852	819	112.29	4.45	0.46	0.63
2	A₁	321	308	17.45	0.59	0.50	0.67
3	B₂	871	837	133.51	5.19	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.599
F2	1.258	-0.466
F3	-1.258	-0.466

	Si1	F2	F3
Si1		1.6484	1.6484
F2	1.6484		2.5156
F3	1.6484	2.5156

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

using model chemistry: B1B95/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	-489.131850
Energy at 298.15K	-489.012039
HF Energy	-489.131850
Nuclear repulsion energy	96.345355

Number	Element	Mulliken
1	Si	0.648
2	F	-0.324
3	F	-0.324

	x	y	z	Total
	0.000	0.000	1.493	1.493
CHELPG
AIM
ESP

<r²>	51.364
(<r²>)^1/2	7.167

Number	Element	Mulliken
1	Si	0.597
2	F	-0.298
3	F	-0.298

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

using model chemistry: B1B95/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)