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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	-489.129628
Energy at 298.15K
HF Energy	-489.129628
Nuclear repulsion energy	99.806696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	870	833	110.01
2	A₁	329	315	17.04
3	B₂	901	863	133.47

Atom	y (Å)	z (Å)
Si1	0.000	0.579
F2	1.244	-0.450
F3	-1.244	-0.450

	Si1	F2	F3
Si1		1.6148	1.6148
F2	1.6148		2.4882
F3	1.6148	2.4882

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

using model chemistry: B3PW91/6-31G**

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	-489.016090
Energy at 298.15K	-488.896315
HF Energy	-489.016090
Nuclear repulsion energy	98.067173

Number	Element	Mulliken
1	Si	0.734
2	F	-0.367
3	F	-0.367

	x	y	z	Total
	0.000	0.000	0.952	0.952
CHELPG
AIM
ESP

<r²>	50.074
(<r²>)^1/2	7.076

Number	Element	Mulliken
1	Si	0.693
2	F	-0.347
3	F	-0.347

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

using model chemistry: B3PW91/6-31G**

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)