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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	-489.258541
Energy at 298.15K
HF Energy	-489.258541
Nuclear repulsion energy	99.714798

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	866	830	106.94	3.70	0.63	0.77
2	A₁	327	314	16.95	0.76	0.36	0.53
3	B₂	899	861	130.36	5.23	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.578
F2	1.247	-0.450
F3	-1.247	-0.450

	Si1	F2	F3
Si1		1.6159	1.6159
F2	1.6159		2.4936
F3	1.6159	2.4936

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

using model chemistry: B3LYPultrafine/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	-489.138157
Energy at 298.15K	-489.018372
HF Energy	-489.138157
Nuclear repulsion energy	97.905239

Number	Element	Mulliken
1	Si	0.731
2	F	-0.366
3	F	-0.366

	x	y	z	Total
	0.000	0.000	0.978	0.978
CHELPG
AIM
ESP

<r²>	50.211
(<r²>)^1/2	7.086

Number	Element	Mulliken
1	Si	0.682
2	F	-0.341
3	F	-0.341

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

using model chemistry: B3LYPultrafine/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)