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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	-697.532805
Energy at 298.15K	-697.533957
HF Energy	-697.532805
Nuclear repulsion energy	188.440158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	851	811	117.78
2	A'	581	553	13.63
3	A'	346	329	16.57
4	A'	159	152	10.05
5	A"	707	673	556.98
6	A"	443	422	0.93

Atom	x (Å)	y (Å)	z (Å)
S1	-0.328	-0.194	0.000
F2	1.240	0.059	0.000
F3	-0.328	0.143	1.638
F4	-0.328	0.143	-1.638

	S1	F2	F3	F4
S1		1.5888	1.6723	1.6723
F2	1.5888		2.2695	2.2695
F3	1.6723	2.2695		3.2761
F4	1.6723	2.2695	3.2761

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

using model chemistry: wB97X-D/cc-pVDZ

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	-697.532009
Energy at 298.15K
HF Energy	-697.532009
Nuclear repulsion energy	188.515299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	858	817	118.94
2	A₁	571	544	4.53
3	A₁	350	334	16.60
4	B₁	141i	134i	10.01
5	B₂	725	691	627.18
6	B₂	458	436	0.67

Atom	y (Å)	z (Å)
S1	0.000	0.389
F2	0.000	-1.204
F3	1.683	0.256
F4	-1.683	0.256

	S1	F2	F3	F4
S1		1.5937	1.6878	1.6878
F2	1.5937		2.2279	2.2279
F3	1.6878	2.2279		3.3651
F4	1.6878	2.2279	3.3651

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	S1	F3	88.166		F2	S1	F4	88.166
F3	S1	F4	156.771

Number	Element	Mulliken
1	S	1.095
2	F	-0.301
3	F	-0.397
4	F	-0.397

	x	y	z	Total
	-0.763	-0.705	0.000	1.039
CHELPG
AIM
ESP

	x	y	z
x	3.284	0.084	0.000
y	0.084	2.603	0.000
z	0.000	0.000	5.279

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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