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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	-489.032030
Energy at 298.15K
HF Energy	-489.032030
Nuclear repulsion energy	98.639232

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	793	787	117.31	5.35	0.50	0.66
2	A₁	311	309	13.87	0.94	0.18	0.30
3	B₂	806	800	164.10	7.35	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.587
F2	1.258	-0.456
F3	-1.258	-0.456

	Si1	F2	F3
Si1		1.6341	1.6341
F2	1.6341		2.5161
F3	1.6341	2.5161

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

using model chemistry: PBEPBE/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	-488.921257
Energy at 298.15K	-488.801425
HF Energy	-488.921257
Nuclear repulsion energy	97.445669

Number	Element	Mulliken
1	Si	0.795
2	F	-0.397
3	F	-0.397

	x	y	z	Total
	0.000	0.000	1.247	1.247
CHELPG
AIM
ESP

<r²>	51.434
(<r²>)^1/2	7.172

Number	Element	Mulliken
1	Si	0.763
2	F	-0.382
3	F	-0.382

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

using model chemistry: PBEPBE/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)