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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	-489.216361
Energy at 298.15K
HF Energy	-489.216361
Nuclear repulsion energy	97.763468

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	843	808	111.45	4.56	0.45	0.62
2	A₁	319	306	17.12	0.59	0.49	0.66
3	B₂	862	826	132.46	5.32	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.598
F2	1.262	-0.465
F3	-1.262	-0.465

	Si1	F2	F3
Si1		1.6507	1.6507
F2	1.6507		2.5246
F3	1.6507	2.5246

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

using model chemistry: mPW1PW91/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	-489.106464
Energy at 298.15K	-488.986655
HF Energy	-489.106464
Nuclear repulsion energy	96.211196

Number	Element	Mulliken
1	Si	0.654
2	F	-0.327
3	F	-0.327

	x	y	z	Total
	0.000	0.000	1.450	1.450
CHELPG
AIM
ESP

<r²>	51.581
(<r²>)^1/2	7.182

Number	Element	Mulliken
1	Si	0.605
2	F	-0.302
3	F	-0.302

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

using model chemistry: mPW1PW91/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)