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	hartrees
Energy at 0K	-516.107559
Energy at 298.15K	-516.113286
HF Energy	-516.107559
Nuclear repulsion energy	152.534198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	3053	3.90
2	A₁	2959	2921	26.54
3	A₁	1463	1444	0.28
4	A₁	1367	1349	1.59
5	A₁	1257	1241	138.30
6	A₁	995	982	7.18
7	A₁	696	687	0.13
8	A₁	373	368	0.53
9	A₂	2999	2960	0.00
10	A₂	1434	1416	0.00
11	A₂	898	886	0.00
12	A₂	58	57	0.00
13	B₁	3006	2967	20.10
14	B₁	1459	1440	17.37
15	B₁	1048	1034	0.37
16	B₁	440	434	2.01
17	B₁	149	147	0.56
18	B₂	3092	3051	12.33
19	B₂	2951	2912	3.20
20	B₂	1429	1410	5.49
21	B₂	1352	1335	17.68
22	B₂	1184	1169	10.42
23	B₂	907	895	4.70
24	B₂	382	377	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.378
C3	0.000	1.268	-1.064
C4	0.000	-1.268	-1.064
H5	0.000	2.154	-0.430
H6	0.000	-2.154	-0.430
H7	0.878	1.290	-1.724
H8	-0.878	1.290	-1.724
H9	-0.878	-1.290	-1.724
H10	0.878	-1.290	-1.724

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6323	1.5041	1.5041	2.1610	2.1610	2.1433	2.1433	2.1433	2.1433
S2	1.6323		2.7512	2.7512	2.8120	2.8120	3.4719	3.4719	3.4719	3.4719
C3	1.5041	2.7512		2.5353	1.0896	3.4797	1.0986	1.0986	2.7835	2.7835
C4	1.5041	2.7512	2.5353		3.4797	1.0896	2.7835	2.7835	1.0986	1.0986
H5	2.1610	2.8120	1.0896	3.4797		4.3077	1.7864	1.7864	3.7821	3.7821
H6	2.1610	2.8120	3.4797	1.0896	4.3077		3.7821	3.7821	1.7864	1.7864
H7	2.1433	3.4719	1.0986	2.7835	1.7864	3.7821		1.7565	3.1211	2.5799
H8	2.1433	3.4719	1.0986	2.7835	1.7864	3.7821	1.7565		2.5799	3.1211
H9	2.1433	3.4719	2.7835	1.0986	3.7821	1.7864	3.1211	2.5799		1.7565
H10	2.1433	3.4719	2.7835	1.0986	3.7821	1.7864	2.5799	3.1211	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.708	C1	C3	H7	109.803
C1	C3	H8	109.803	C1	C4	H6	111.708
C1	C4	H9	109.803	C1	C4	H10	109.803
S2	C1	C3	122.751	S2	C1	C4	122.751
C3	C1	C4	114.498	H5	C3	H7	109.453
H5	C3	H8	109.453	H6	C4	H9	109.453
H6	C4	H10	109.453	H7	C3	H8	106.481
H9	C4	H10	106.481

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.194
2	S	-0.413
3	C	-0.300
4	C	-0.300
5	H	0.124
6	H	0.124
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143

<r²>	115.475
(<r²>)^1/2	10.746

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)