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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	-695.893424
Energy at 298.15K	-695.894883
HF Energy	-695.893424
Nuclear repulsion energy	196.731055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	984	892	144.20
2	A'	643	583	17.46
3	A'	434	394	20.77
4	A'	193	175	7.35
5	A"	758	687	708.21
6	A"	548	496	1.96

Atom	x (Å)	y (Å)	z (Å)
S1	-0.313	-0.214	0.000
F2	1.183	0.143	0.000
F3	-0.313	0.119	1.590
F4	-0.313	0.119	-1.590

	S1	F2	F3	F4
S1		1.5378	1.6244	1.6244
F2	1.5378		2.1832	2.1832
F3	1.6244	2.1832		3.1799
F4	1.6244	2.1832	3.1799

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

using model chemistry: HF/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	-695.892312
Energy at 298.15K
HF Energy	-695.892312
Nuclear repulsion energy	196.582713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	993	900	147.75
2	A₁	622	563	3.12
3	A₁	443	401	20.99
4	B₁	155i	141i	4.69
5	B₂	751	681	818.05
6	B₂	566	513	1.12

Atom	y (Å)	z (Å)
S1	0.000	0.397
F2	0.000	-1.144
F3	1.634	0.219
F4	-1.634	0.219

	S1	F2	F3	F4
S1		1.5403	1.6441	1.6441
F2	1.5403		2.1283	2.1283
F3	1.6441	2.1283		3.2690
F4	1.6441	2.1283	3.2690

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	S1	F3	87.279		F2	S1	F4	87.279
F3	S1	F4	156.362

Number	Element	Mulliken
1	S	0.930
2	F	-0.229
3	F	-0.350
4	F	-0.350

	x	y	z	Total
	-0.565	-0.550	0.000	0.788
CHELPG
AIM
ESP

	x	y	z
x	2.762	0.066	0.000
y	0.066	2.254	0.000
z	0.000	0.000	3.944

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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