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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	-488.976577
Energy at 298.15K
HF Energy	-488.832798
Nuclear repulsion energy	99.844466

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	877	832	109.43	4.03	0.58	0.74
2	A₁	332	315	18.46	0.80	0.36	0.53
3	B₂	910	863	135.13	5.45	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.578
F2	1.244	-0.450
F3	-1.244	-0.450

	Si1	F2	F3
Si1		1.6140	1.6140
F2	1.6140		2.4887
F3	1.6140	2.4887

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

using model chemistry: B2PLYP=FULLultrafine/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	-488.856324
Energy at 298.15K
HF Energy	-488.720744
Nuclear repulsion energy	98.086582

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	823	781	46.63	9.12	0.30	0.46
2	A₁	268	254	17.50	0.86	0.64	0.78
3	B₂	964	915	119.39	6.04	0.75	0.86

Number	Element	Mulliken
1	Si	0.775
2	F	-0.387
3	F	-0.387

	x	y	z	Total
	0.000	0.000	1.019	1.019
CHELPG
AIM
ESP

<r²>	50.173
(<r²>)^1/2	7.083

	Si1	F2	F3
Si1		1.6169	1.6169
F2	1.6169		2.7454
F3	1.6169	2.7454

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

using model chemistry: B2PLYP=FULLultrafine/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)