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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	-695.881160
Energy at 298.15K	-695.882599
HF Energy	-695.881160
Nuclear repulsion energy	195.590747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	975	882	131.81
2	A'	641	580	17.50
3	A'	425	385	20.26
4	A'	198	180	7.56
5	A"	742	671	689.38
6	A"	538	487	1.92

Atom	x (Å)	y (Å)	z (Å)
S1	-0.311	-0.206	0.000
F2	1.176	0.173	0.000
F3	-0.311	0.096	1.603
F4	-0.311	0.096	-1.603

	S1	F2	F3	F4
S1		1.5347	1.6317	1.6317
F2	1.5347		2.1885	2.1885
F3	1.6317	2.1885		3.2070
F4	1.6317	2.1885	3.2070

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

using model chemistry: HF/daug-cc-pVTZ

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	-695.879815
Energy at 298.15K
HF Energy	-695.879815
Nuclear repulsion energy	195.420616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	985	891	134.92
2	A₁	618	559	2.31
3	A₁	434	392	20.73
4	B₁	162i	147i	5.13
5	B₂	734	664	812.53
6	B₂	558	505	1.02

Atom	y (Å)	z (Å)
S1	0.000	0.361
F2	0.000	-1.170
F3	1.634	0.264
F4	-1.634	0.264

	S1	F2	F3	F4
S1		1.5308	1.6372	1.6372
F2	1.5308		2.1738	2.1738
F3	1.6372	2.1738		3.2685
F4	1.6372	2.1738	3.2685

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	S1	F3	87.386		F2	S1	F4	87.386
F3	S1	F4	158.666

Number	Element	Mulliken
1	S	2.123
2	F	-0.821
3	F	-0.651
4	F	-0.651

	x	y	z	Total
	-0.554	-0.586	0.000	0.806
CHELPG
AIM
ESP

	x	y	z
x	3.301	0.042	0.000
y	0.042	2.898	0.000
z	0.000	0.000	4.436

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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