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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	-486.395955
Energy at 298.15K
HF Energy	-486.395955
Nuclear repulsion energy	99.600635

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	895	853	62.55	4.83	0.47	0.64
2	A₁	331	316	13.48	0.72	0.51	0.68
3	B₂	945	901	72.76	5.70	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.579
F2	1.248	-0.450
F3	-1.248	-0.450

	Si1	F2	F3
Si1		1.6178	1.6178
F2	1.6178		2.4961
F3	1.6178	2.4961

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

using model chemistry: PBEPBE/3-21G*

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	-486.277537
Energy at 298.15K	-486.157752
HF Energy	-486.277537
Nuclear repulsion energy	97.506991

Number	Element	Mulliken
1	Si	0.508
2	F	-0.254
3	F	-0.254

	x	y	z	Total
	0.000	0.000	0.498	0.498
CHELPG
AIM
ESP

<r²>	50.234
(<r²>)^1/2	7.088

Number	Element	Mulliken
1	Si	0.472
2	F	-0.236
3	F	-0.236

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

using model chemistry: PBEPBE/3-21G*

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)