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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	no	C2V	³B₁

	hartrees
Energy at 0K	-489.182649
Energy at 298.15K
HF Energy	-488.957213
Nuclear repulsion energy	99.909891

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	835	801	133.00	4.65	0.54	0.70
2	A₁	335	321	17.63	0.85	0.13	0.24
3	B₂	845	811	177.29	6.25	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.583
F2	1.238	-0.453
F3	-1.238	-0.453

	Si1	F2	F3
Si1		1.6144	1.6144
F2	1.6144		2.4762
F3	1.6144	2.4762

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

using model chemistry: B2PLYP=FULLultrafine/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	-489.065741
Energy at 298.15K
HF Energy	-488.850449
Nuclear repulsion energy	98.746175

Number	Element	Mulliken
1	Si	0.869
2	F	-0.434
3	F	-0.434

	x	y	z	Total
	0.000	0.000	1.292	1.292
CHELPG
AIM
ESP

<r²>	50.434
(<r²>)^1/2	7.102

	Si1	F2	F3
Si1		1.6101	1.6101
F2	1.6101		2.6922
F3	1.6101	2.6922

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

using model chemistry: B2PLYP=FULLultrafine/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)