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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	-489.245493
Energy at 298.15K
HF Energy	-489.245493
Nuclear repulsion energy	97.981119

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	813	779	139.74	5.02	0.45	0.62
2	A₁	311	298	14.91	0.79	0.21	0.35
3	B₂	818	784	182.72	6.87	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.601
F2	1.255	-0.467
F3	-1.255	-0.467

	Si1	F2	F3
Si1		1.6482	1.6482
F2	1.6482		2.5106
F3	1.6482	2.5106

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

using model chemistry: mPW1PW91/aug-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	-489.137201
Energy at 298.15K	-489.017386
HF Energy	-489.137201
Nuclear repulsion energy	96.682753

Number	Element	Mulliken
1	Si	0.962
2	F	-0.481
3	F	-0.481

	x	y	z	Total
	0.000	0.000	1.563	1.563
CHELPG
AIM
ESP

<r²>	51.658
(<r²>)^1/2	7.187

Number	Element	Mulliken
1	Si	0.979
2	F	-0.489
3	F	-0.489

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

using model chemistry: mPW1PW91/aug-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)