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	hartrees
Energy at 0K	-515.803550
Energy at 298.15K	-515.809355
HF Energy	-515.803550
Nuclear repulsion energy	152.787961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3052	1.79
2	A₁	3061	2917	15.02
3	A₁	1520	1449	0.10
4	A₁	1420	1354	9.20
5	A₁	1324	1262	142.34
6	A₁	1035	986	3.26
7	A₁	729	695	0.70
8	A₁	377	359	0.58
9	A₂	3114	2968	0.00
10	A₂	1488	1418	0.00
11	A₂	926	883	0.00
12	A₂	62	60	0.00
13	B₁	3120	2974	14.51
14	B₁	1512	1441	26.24
15	B₁	1084	1033	0.39
16	B₁	450	429	2.11
17	B₁	152	145	1.20
18	B₂	3201	3051	7.23
19	B₂	3053	2910	1.13
20	B₂	1483	1413	6.61
21	B₂	1413	1347	25.18
22	B₂	1246	1188	9.85
23	B₂	943	899	1.03
24	B₂	391	373	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.375
C3	0.000	1.264	-1.062
C4	0.000	-1.264	-1.062
H5	0.000	2.150	-0.426
H6	0.000	-2.150	-0.426
H7	0.879	1.290	-1.720
H8	-0.879	1.290	-1.720
H9	-0.879	-1.290	-1.720
H10	0.879	-1.290	-1.720

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6305	1.4997	1.4997	2.1568	2.1568	2.1405	2.1405	2.1405	2.1405
S2	1.6305		2.7456	2.7456	2.8047	2.8047	3.4667	3.4667	3.4667	3.4667
C3	1.4997	2.7456		2.5284	1.0905	3.4730	1.0986	1.0986	2.7799	2.7799
C4	1.4997	2.7456	2.5284		3.4730	1.0905	2.7799	2.7799	1.0986	1.0986
H5	2.1568	2.8047	1.0905	3.4730		4.3000	1.7857	1.7857	3.7787	3.7787
H6	2.1568	2.8047	3.4730	1.0905	4.3000		3.7787	3.7787	1.7857	1.7857
H7	2.1405	3.4667	1.0986	2.7799	1.7857	3.7787		1.7583	3.1214	2.5790
H8	2.1405	3.4667	1.0986	2.7799	1.7857	3.7787	1.7583		2.5790	3.1214
H9	2.1405	3.4667	2.7799	1.0986	3.7787	1.7857	3.1214	2.5790		1.7583
H10	2.1405	3.4667	2.7799	1.0986	3.7787	1.7857	2.5790	3.1214	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.776	C1	C3	H7	109.983
C1	C3	H8	109.983	C1	C4	H6	111.776
C1	C4	H9	109.983	C1	C4	H10	109.983
S2	C1	C3	122.542	S2	C1	C4	122.542
C3	C1	C4	114.915	H5	C3	H7	109.318
H5	C3	H8	109.318	H6	C4	H9	109.318
H6	C4	H10	109.318	H7	C3	H8	106.309
H9	C4	H10	106.309

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBE1PBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.025
2	S	-0.111
3	C	-0.547
4	C	-0.547
5	H	0.217
6	H	0.217
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199

<r²>	114.738
(<r²>)^1/2	10.712

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)