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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	-482.908810
Energy at 298.15K
HF Energy	-482.908810
Nuclear repulsion energy	99.388359

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	929	817	25.22	6.84	0.11	0.20
2	A₁	392	345	8.73	1.04	0.74	0.85
3	B₂	905	795	58.76	3.41	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.634
F2	1.190	-0.493
F3	-1.190	-0.493

	Si1	F2	F3
Si1		1.6388	1.6388
F2	1.6388		2.3795
F3	1.6388	2.3795

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

using model chemistry: mPW1PW91/STO-3G

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	-482.787774
Energy at 298.15K	-482.667887
HF Energy	-482.787774
Nuclear repulsion energy	95.433030

Number	Element	Mulliken
1	Si	0.481
2	F	-0.240
3	F	-0.240

	x	y	z	Total
	0.000	0.000	0.560	0.560
CHELPG
AIM
ESP

<r²>	47.256
(<r²>)^1/2	6.874

Number	Element	Mulliken
1	Si	0.371
2	F	-0.185
3	F	-0.185

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

using model chemistry: mPW1PW91/STO-3G

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)