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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	-489.264617
Energy at 298.15K
HF Energy	-489.264617
Nuclear repulsion energy	98.823041

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	791	791	121.56	5.09	0.53	0.69
2	A₁	316	316	14.34	0.87	0.14	0.24
3	B₂	804	804	168.86	6.85	0.75	0.86

Atom	y (Å)	z (Å)
Si1	0.000	0.584
F2	1.258	-0.454
F3	-1.258	-0.454

	Si1	F2	F3
Si1		1.6305	1.6305
F2	1.6305		2.5158
F3	1.6305	2.5158

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

using model chemistry: B97D3/daug-cc-pVTZ

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	-489.150636
Energy at 298.15K
HF Energy	-489.150636
Nuclear repulsion energy	97.263832

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	750	750	62.46	22.34	0.68	0.81
2	A₁	243	243	9.29	0.30	0.60	0.75
3	B₂	857	857	132.14	7.66	0.75	0.86

Number	Element	Mulliken
1	Si	1.303
2	F	-0.651
3	F	-0.651

	x	y	z	Total
	0.000	0.000	1.211	1.211
CHELPG
AIM
ESP

<r²>	51.257
(<r²>)^1/2	7.159

	Si1	F2	F3
Si1		1.6325	1.6325
F2	1.6325		2.7520
F3	1.6325	2.7520

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

using model chemistry: B97D3/daug-cc-pVTZ

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)