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	hartrees
Energy at 0K	-515.705761
Energy at 298.15K	-515.711487
HF Energy	-515.705761
Nuclear repulsion energy	150.070399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3077	1.92
2	A₁	2965	2924	18.40
3	A₁	1486	1466	1.75
4	A₁	1398	1379	10.21
5	A₁	1257	1239	125.81
6	A₁	991	977	6.27
7	A₁	683	674	1.41
8	A₁	373	368	0.67
9	A₂	3018	2977	0.00
10	A₂	1462	1442	0.00
11	A₂	923	910	0.00
12	A₂	67	66	0.00
13	B₁	3025	2983	18.65
14	B₁	1483	1463	31.77
15	B₁	1069	1054	1.26
16	B₁	435	429	3.75
17	B₁	142	140	1.98
18	B₂	3118	3075	11.06
19	B₂	2958	2917	1.29
20	B₂	1455	1435	7.97
21	B₂	1385	1366	33.44
22	B₂	1226	1209	19.25
23	B₂	934	921	1.76
24	B₂	381	376	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.285
S2	0.000	0.000	1.411
C3	0.000	1.278	-1.083
C4	0.000	-1.278	-1.083
H5	0.000	2.163	-0.433
H6	0.000	-2.163	-0.433
H7	0.886	1.314	-1.748
H8	-0.886	1.314	-1.748
H9	-0.886	-1.314	-1.748
H10	0.886	-1.314	-1.748

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6961	1.5063	1.5063	2.1678	2.1678	2.1565	2.1565	2.1565	2.1565
S2	1.6961		2.8022	2.8022	2.8421	2.8421	3.5337	3.5337	3.5337	3.5337
C3	1.5063	2.8022		2.5553	1.0982	3.5013	1.1080	1.1080	2.8186	2.8186
C4	1.5063	2.8022	2.5553		3.5013	1.0982	2.8186	2.8186	1.1080	1.1080
H5	2.1678	2.8421	1.0982	3.5013		4.3255	1.7979	1.7979	3.8214	3.8214
H6	2.1678	2.8421	3.5013	1.0982	4.3255		3.8214	3.8214	1.7979	1.7979
H7	2.1565	3.5337	1.1080	2.8186	1.7979	3.8214		1.7720	3.1702	2.6287
H8	2.1565	3.5337	1.1080	2.8186	1.7979	3.8214	1.7720		2.6287	3.1702
H9	2.1565	3.5337	2.8186	1.1080	3.8214	1.7979	3.1702	2.6287		1.7720
H10	2.1565	3.5337	2.8186	1.1080	3.8214	1.7979	2.6287	3.1702	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.718	C1	C3	H7	110.222
C1	C3	H8	110.222	C1	C4	H6	111.718
C1	C4	H9	110.222	C1	C4	H10	110.222
S2	C1	C3	121.984	S2	C1	C4	121.984
C3	C1	C4	116.032	H5	C3	H7	109.162
H5	C3	H8	109.162	H6	C4	H9	109.162
H6	C4	H10	109.162	H7	C3	H8	106.193
H9	C4	H10	106.193

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBE/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	-0.208
2	S	0.024
3	C	-0.466
4	C	-0.466
5	H	0.195
6	H	0.195
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182

<r²>	118.336
(<r²>)^1/2	10.878

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)