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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	-489.237445
Energy at 298.15K
HF Energy	-489.237445
Nuclear repulsion energy	98.958086

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	824	794	145.43	4.52	0.58	0.74
2	A₁	329	317	17.78	0.87	0.44	0.61
3	B₂	828	799	185.21	6.50	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.590
F2	1.248	-0.459
F3	-1.248	-0.459

	Si1	F2	F3
Si1		1.6305	1.6305
F2	1.6305		2.4964
F3	1.6305	2.4964

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

using model chemistry: B3PW91/TZVP

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	-489.126934
Energy at 298.15K	-489.007121
HF Energy	-489.126934
Nuclear repulsion energy	97.577057

Number	Element	Mulliken
1	Si	0.621
2	F	-0.311
3	F	-0.311

	x	y	z	Total
	0.000	0.000	1.463	1.463
CHELPG
AIM
ESP

<r²>	50.928
(<r²>)^1/2	7.136

Number	Element	Mulliken
1	Si	0.563
2	F	-0.281
3	F	-0.281

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

using model chemistry: B3PW91/TZVP

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)