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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-697.668549
Energy at 298.15K	-697.669488
HF Energy	-697.668549
Nuclear repulsion energy	186.205220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	784	772	95.63
2	A'	528	520	8.83
3	A'	318	313	9.44
4	A'	107	106	7.18
5	A"	653	643	475.78
6	A"	422	416	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	-0.330	-0.144	0.000
F2	1.248	0.148	0.000
F3	-0.330	0.054	1.698
F4	-0.330	0.054	-1.698

	S1	F2	F3	F4
S1		1.6053	1.7092	1.7092
F2	1.6053		2.3202	2.3202
F3	1.7092	2.3202		3.3956
F4	1.7092	2.3202	3.3956

All results from a given calculation for SF₃ (Sulfur trifluoride)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	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	-697.668394
Energy at 298.15K
HF Energy	-697.668394
Nuclear repulsion energy	186.092511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	781	769	95.51
2	A₁	523	515	5.29
3	A₁	316	312	9.27
4	B₁	75i	74i	7.01
5	B₂	662	652	495.08
6	B₂	428	421	0.03

Atom	y (Å)	z (Å)
S1	0.000	0.355
F2	0.000	-1.251
F3	1.710	0.310
F4	-1.710	0.310

	S1	F2	F3	F4
S1		1.6058	1.7107	1.7107
F2	1.6058		2.3157	2.3157
F3	1.7107	2.3157		3.4203
F4	1.7107	2.3157	3.4203

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	S1	F3	88.800		F2	S1	F4	88.800
F3	S1	F4	166.748

Number	Element	Mulliken
1	S	1.258
2	F	-0.364
3	F	-0.447
4	F	-0.447

	x	y	z	Total
	-0.519	-0.404	0.000	0.658
CHELPG
AIM
ESP

	x	y	z
x	3.996	0.115	0.000
y	0.115	3.204	0.000
z	0.000	0.000	6.062

All results from a given calculation for SF3 (Sulfur trifluoride)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for SF₃ (Sulfur trifluoride)