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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	-697.509220
Energy at 298.15K	-697.510117
HF Energy	-697.509220
Nuclear repulsion energy	184.027807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	767	754	103.88
2	A'	523	514	10.03
3	A'	298	293	11.86
4	A'	123	121	10.48
5	A"	654	643	458.48
6	A"	397	391	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	-0.338	-0.141	0.000
F2	1.276	0.089	0.000
F3	-0.338	0.081	1.712
F4	-0.338	0.081	-1.712

	S1	F2	F3	F4
S1		1.6297	1.7260	1.7260
F2	1.6297		2.3521	2.3521
F3	1.7260	2.3521		3.4232
F4	1.7260	2.3521	3.4232

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

using model chemistry: B97D3/6-31+G**

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	-697.508964
Energy at 298.15K
HF Energy	-697.508964
Nuclear repulsion energy	183.975650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	765	752	103.73
2	A₁	516	507	5.34
3	A₁	298	292	11.64
4	B₁	91i	90i	11.06
5	B₂	665	653	478.09
6	B₂	404	397	0.02

Atom	y (Å)	z (Å)
S1	0.000	0.360
F2	0.000	-1.271
F3	1.726	0.316
F4	-1.726	0.316

	S1	F2	F3	F4
S1		1.6306	1.7266	1.7266
F2	1.6306		2.3447	2.3447
F3	1.7266	2.3447		3.4522
F4	1.7266	2.3447	3.4522

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	S1	F3	88.764		F2	S1	F4	88.764
F3	S1	F4	157.522

Number	Element	Mulliken
1	S	1.022
2	F	-0.280
3	F	-0.371
4	F	-0.371

	x	y	z	Total
	-0.773	-0.533	0.000	0.939
CHELPG
AIM
ESP

	x	y	z
x	3.578	0.075	0.000
y	0.075	2.663	0.000
z	0.000	0.000	6.027

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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