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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	-697.367142
Energy at 298.15K	-697.368046
HF Energy	-697.367142
Nuclear repulsion energy	187.383356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	792	782	101.03
2	A'	533	526	7.30
3	A'	326	322	9.11
4	A'	72	71	6.36
5	A"	680	672	467.05
6	A"	432	426	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	-0.330	-0.175	0.000
F2	1.247	0.015	0.000
F3	-0.330	0.148	1.640
F4	-0.330	0.148	-1.640

	S1	F2	F3	F4
S1		1.5885	1.6715	1.6715
F2	1.5885		2.2791	2.2791
F3	1.6715	2.2791		3.2801
F4	1.6715	2.2791	3.2801

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

using model chemistry: PBEPBE/Def2TZVPP

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	-697.367105
Energy at 298.15K
HF Energy	-697.367105
Nuclear repulsion energy	187.374217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	793	783	101.01
2	A₁	531	525	5.51
3	A₁	325	321	9.09
4	B₁	53i	53i	6.22
5	B₂	685	677	476.36
6	B₂	434	429	0.05

Atom	y (Å)	z (Å)
S1	0.000	0.369
F2	0.000	-1.229
F3	1.690	0.287
F4	-1.690	0.287

	S1	F2	F3	F4
S1		1.5981	1.6917	1.6917
F2	1.5981		2.2701	2.2701
F3	1.6917	2.2701		3.3795
F4	1.6917	2.2701	3.3795

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	S1	F3	88.674		F2	S1	F4	88.674
F3	S1	F4	157.733

Number	Element	Mulliken
1	S	0.605
2	F	-0.129
3	F	-0.238
4	F	-0.238

	x	y	z	Total
	-0.483	-0.372	0.000	0.609
CHELPG
AIM
ESP

	x	y	z
x	3.236	0.282	0.000
y	0.282	2.422	0.000
z	0.000	0.000	5.342

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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