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	hartrees
Energy at 0K	-515.838001
Energy at 298.15K	-515.843804
HF Energy	-515.838001
Nuclear repulsion energy	152.834470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3051	1.80
2	A₁	3052	2913	14.86
3	A₁	1503	1434	0.56
4	A₁	1402	1338	8.70
5	A₁	1314	1254	141.63
6	A₁	1027	980	2.97
7	A₁	727	694	0.64
8	A₁	377	360	0.63
9	A₂	3109	2967	0.00
10	A₂	1471	1403	0.00
11	A₂	916	874	0.00
12	A₂	67	63	0.00
13	B₁	3115	2973	14.52
14	B₁	1496	1428	24.88
15	B₁	1074	1025	0.31
16	B₁	450	430	2.04
17	B₁	153	146	1.23
18	B₂	3196	3050	7.31
19	B₂	3045	2906	1.19
20	B₂	1463	1396	6.95
21	B₂	1396	1332	25.11
22	B₂	1239	1182	9.28
23	B₂	934	892	1.15
24	B₂	391	373	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.375
C3	0.000	1.264	-1.062
C4	0.000	-1.264	-1.062
H5	0.000	2.148	-0.425
H6	0.000	-2.148	-0.425
H7	0.878	1.288	-1.720
H8	-0.878	1.288	-1.720
H9	-0.878	-1.288	-1.720
H10	0.878	-1.288	-1.720

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6314	1.4987	1.4987	2.1548	2.1548	2.1385	2.1385	2.1385	2.1385
S2	1.6314		2.7451	2.7451	2.8030	2.8030	3.4656	3.4656	3.4656	3.4656
C3	1.4987	2.7451		2.5277	1.0894	3.4708	1.0976	1.0976	2.7781	2.7781
C4	1.4987	2.7451	2.5277		3.4708	1.0894	2.7781	2.7781	1.0976	1.0976
H5	2.1548	2.8030	1.0894	3.4708		4.2963	1.7848	1.7848	3.7757	3.7757
H6	2.1548	2.8030	3.4708	1.0894	4.2963		3.7757	3.7757	1.7848	1.7848
H7	2.1385	3.4656	1.0976	2.7781	1.7848	3.7757		1.7559	3.1182	2.5768
H8	2.1385	3.4656	1.0976	2.7781	1.7848	3.7757	1.7559		2.5768	3.1182
H9	2.1385	3.4656	2.7781	1.0976	3.7757	1.7848	3.1182	2.5768		1.7559
H10	2.1385	3.4656	2.7781	1.0976	3.7757	1.7848	2.5768	3.1182	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.758	C1	C3	H7	109.948
C1	C3	H8	109.948	C1	C4	H6	111.758
C1	C4	H9	109.948	C1	C4	H10	109.948
S2	C1	C3	122.509	S2	C1	C4	122.509
C3	C1	C4	114.982	H5	C3	H7	109.395
H5	C3	H8	109.395	H6	C4	H9	109.395
H6	C4	H10	109.395	H7	C3	H8	106.241
H9	C4	H10	106.241

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HSEh1PBE/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	-0.049
2	S	-0.113
3	C	-0.404
4	C	-0.404
5	H	0.172
6	H	0.172
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157

<r²>	114.665
(<r²>)^1/2	10.708

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)