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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	-489.321438
Energy at 298.15K
HF Energy	-489.321438
Nuclear repulsion energy	100.154733

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	807	134.18	4.15	0.60	0.75
2	A₁	336	322	17.39	0.81	0.13	0.24
3	B₂	853	817	176.64	5.92	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.581
F2	1.235	-0.452
F3	-1.235	-0.452

	Si1	F2	F3
Si1		1.6105	1.6105
F2	1.6105		2.4701
F3	1.6105	2.4701

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

using model chemistry: mPW1PW91/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	-489.214154
Energy at 298.15K	-489.094377
HF Energy	-489.214154
Nuclear repulsion energy	98.988681

Number	Element	Mulliken
1	Si	0.840
2	F	-0.420
3	F	-0.420

	x	y	z	Total
	0.000	0.000	1.213	1.213
CHELPG
AIM
ESP

<r²>	50.107
(<r²>)^1/2	7.079

Number	Element	Mulliken
1	Si	0.840
2	F	-0.420
3	F	-0.420

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

using model chemistry: mPW1PW91/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)