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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	-489.322091
Energy at 298.15K
HF Energy	-489.322091
Nuclear repulsion energy	98.034488

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	793	790	111.17	5.03	0.56	0.71
2	A₁	312	310	15.68	0.94	0.49	0.66
3	B₂	811	808	138.97	6.76	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.589
F2	1.267	-0.458
F3	-1.267	-0.458

	Si1	F2	F3
Si1		1.6438	1.6438
F2	1.6438		2.5349
F3	1.6438	2.5349

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

using model chemistry: BLYP/6-311G**

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	-489.201957
Energy at 298.15K	-489.082102
HF Energy	-489.201957
Nuclear repulsion energy	96.322276

Number	Element	Mulliken
1	Si	0.754
2	F	-0.377
3	F	-0.377

	x	y	z	Total
	0.000	0.000	1.379	1.379
CHELPG
AIM
ESP

<r²>	51.720
(<r²>)^1/2	7.192

Number	Element	Mulliken
1	Si	0.691
2	F	-0.346
3	F	-0.346

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

using model chemistry: BLYP/6-311G**

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)