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	hartrees
Energy at 0K	-515.849385
Energy at 298.15K	-515.842808
HF Energy	-516.110189
Nuclear repulsion energy	152.119082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3045	2.96
2	A₁	3035	2915	20.44
3	A₁	1520	1460	0.07
4	A₁	1426	1370	3.50
5	A₁	1303	1252	130.16
6	A₁	1025	984	6.33
7	A₁	709	681	0.75
8	A₁	376	361	0.60
9	A₂	3075	2953	0.00
10	A₂	1494	1435	0.00
11	A₂	933	896	0.00
12	A₂	65	62	0.00
13	B₁	3083	2960	22.51
14	B₁	1517	1456	21.38
15	B₁	1088	1045	0.22
16	B₁	447	429	1.54
17	B₁	151	145	0.94
18	B₂	3169	3044	10.09
19	B₂	3027	2907	1.62
20	B₂	1489	1430	4.75
21	B₂	1415	1359	15.17
22	B₂	1225	1176	12.00
23	B₂	940	903	1.77
24	B₂	389	374	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.382
C3	0.000	1.271	-1.068
C4	0.000	-1.271	-1.068
H5	0.000	2.157	-0.433
H6	0.000	-2.157	-0.433
H7	0.880	1.297	-1.726
H8	-0.880	1.297	-1.726
H9	-0.880	-1.297	-1.726
H10	0.880	-1.297	-1.726

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6388	1.5076	1.5076	2.1646	2.1646	2.1487	2.1487	2.1487	2.1487
S2	1.6388		2.7600	2.7600	2.8194	2.8194	3.4815	3.4815	3.4815	3.4815
C3	1.5076	2.7600		2.5414	1.0906	3.4864	1.0992	1.0992	2.7930	2.7930
C4	1.5076	2.7600	2.5414		3.4864	1.0906	2.7930	2.7930	1.0992	1.0992
H5	2.1646	2.8194	1.0906	3.4864		4.3149	1.7853	1.7853	3.7922	3.7922
H6	2.1646	2.8194	3.4864	1.0906	4.3149		3.7922	3.7922	1.7853	1.7853
H7	2.1487	3.4815	1.0992	2.7930	1.7853	3.7922		1.7590	3.1343	2.5942
H8	2.1487	3.4815	1.0992	2.7930	1.7853	3.7922	1.7590		2.5942	3.1343
H9	2.1487	3.4815	2.7930	1.0992	3.7922	1.7853	3.1343	2.5942		1.7590
H10	2.1487	3.4815	2.7930	1.0992	3.7922	1.7853	2.5942	3.1343	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.743	C1	C3	H7	109.988
C1	C3	H8	109.988	C1	C4	H6	111.743
C1	C4	H9	109.988	C1	C4	H10	109.988
S2	C1	C3	122.767	S2	C1	C4	122.767
C3	C1	C4	114.466	H5	C3	H7	109.253
H5	C3	H8	109.253	H6	C4	H9	109.253
H6	C4	H10	109.253	H7	C3	H8	106.473
H9	C4	H10	106.473

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: G3B3

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	0.019
2	S	-0.135
3	C	-0.473
4	C	-0.473
5	H	0.189
6	H	0.189
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171

<r²>	115.731
(<r²>)^1/2	10.758

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)