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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	-697.592642
Energy at 298.15K	-697.593508
HF Energy	-697.592642
Nuclear repulsion energy	184.008069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	741	730	91.23
2	A'	510	503	8.08
3	A'	300	296	12.27
4	A'	115	113	10.48
5	A"	639	630	353.15
6	A"	396	391	0.25

Atom	x (Å)	y (Å)	z (Å)
S1	-0.338	-0.137	0.000
F2	1.276	0.073	0.000
F3	-0.338	0.085	1.712
F4	-0.338	0.085	-1.712

	S1	F2	F3	F4
S1		1.6279	1.7269	1.7269
F2	1.6279		2.3533	2.3533
F3	1.7269	2.3533		3.4249
F4	1.7269	2.3533	3.4249

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

using model chemistry: B97D3/6-311G**

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	-697.592425
Energy at 298.15K
HF Energy	-697.592425
Nuclear repulsion energy	183.888894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	738	728	90.90
2	A₁	504	497	3.90
3	A₁	300	295	11.85
4	B₁	83i	81i	9.81
5	B₂	649	640	366.13
6	B₂	403	397	0.18

Atom	y (Å)	z (Å)
S1	0.000	0.358
F2	0.000	-1.271
F3	1.728	0.318
F4	-1.728	0.318

	S1	F2	F3	F4
S1		1.6289	1.7283	1.7283
F2	1.6289		2.3471	2.3471
F3	1.7283	2.3471		3.4556
F4	1.7283	2.3471	3.4556

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	S1	F3	88.953		F2	S1	F4	88.953
F3	S1	F4	157.359

Number	Element	Mulliken
1	S	0.949
2	F	-0.261
3	F	-0.344
4	F	-0.344

	x	y	z	Total
	-0.841	-0.511	0.000	0.984
CHELPG
AIM
ESP

	x	y	z
x	2.864	0.069	0.000
y	0.069	1.839	0.000
z	0.000	0.000	5.061

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

using model chemistry: B97D3/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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