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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	-697.502345
Energy at 298.15K	-697.503594
HF Energy	-697.502345
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	873	828	95.87
2	A'	620	588	12.07
3	A'	362	343	14.54
4	A'	180	171	7.34
5	A"	773	733	406.68
6	A"	455	432	2.35

Atom	x (Å)	y (Å)	z (Å)
S1	-0.328	-0.197	0.000
F2	1.238	0.054	0.000
F3	-0.328	0.148	1.626
F4	-0.328	0.148	-1.626

	S1	F2	F3	F4
S1		1.5859	1.6622	1.6622
F2	1.5859		2.2592	2.2592
F3	1.6622	2.2592		3.2517
F4	1.6622	2.2592	3.2517

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

using model chemistry: wB97X-D/6-31G*

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	-697.500969
Energy at 298.15K
HF Energy	-697.500969
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	881	835	96.99
2	A₁	605	574	2.49
3	A₁	369	350	14.28
4	B₁	161i	153i	4.85
5	B₂	792	752	470.15
6	B₂	474	449	1.83

Atom	y (Å)	z (Å)
S1	0.000	0.395
F2	0.000	-1.195
F3	1.669	0.247
F4	-1.669	0.247

	S1	F2	F3	F4
S1		1.5897	1.6759	1.6759
F2	1.5897		2.2057	2.2057
F3	1.6759	2.2057		3.3387
F4	1.6759	2.2057	3.3387

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	S1	F3	88.110		F2	S1	F4	88.110
F3	S1	F4	156.000

Number	Element	Mulliken
1	S	1.050
2	F	-0.302
3	F	-0.374
4	F	-0.374

	x	y	z	Total
	-0.683	-0.606	0.000	0.913
CHELPG
AIM
ESP

	x	y	z
x	2.767	0.049	0.000
y	0.049	2.092	0.000
z	0.000	0.000	4.279

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

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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