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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	-489.410511
Energy at 298.15K
HF Energy	-489.410511
Nuclear repulsion energy	100.138060

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	835	809	127.91	3.84	0.65	0.78
2	A₁	335	324	16.84	0.69	0.17	0.29
3	B₂	848	821	167.98	5.18	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.578
F2	1.239	-0.449
F3	-1.239	-0.449

	Si1	F2	F3
Si1		1.6097	1.6097
F2	1.6097		2.4786
F3	1.6097	2.4786

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

using model chemistry: B3LYP/cc-pVQZ

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	-489.293656
Energy at 298.15K	-489.173873
HF Energy	-489.293656
Nuclear repulsion energy	98.954663

Number	Element	Mulliken
1	Si	0.713
2	F	-0.357
3	F	-0.357

	x	y	z	Total
	0.000	0.000	1.214	1.214
CHELPG
AIM
ESP

<r²>	50.181
(<r²>)^1/2	7.084

Number	Element	Mulliken
1	Si	0.672
2	F	-0.336
3	F	-0.336

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

using model chemistry: B3LYP/cc-pVQZ

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)