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	hartrees
Energy at 0K	-30.650384
Energy at 298.15K	-30.656016
HF Energy	-30.650384
Nuclear repulsion energy	61.463826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3052	6.37
2	A₁	2977	2901	32.77
3	A₁	1510	1471	2.19
4	A₁	1423	1387	9.52
5	A₁	1272	1240	112.60
6	A₁	1002	976	7.44
7	A₁	671	654	1.91
8	A₁	366	357	0.69
9	A₂	3033	2955	0.00
10	A₂	1488	1450	0.00
11	A₂	938	914	0.00
12	A₂	10	10	0.00
13	B₁	3041	2964	44.57
14	B₁	1509	1470	31.65
15	B₁	1082	1055	0.03
16	B₁	433	422	3.53
17	B₁	136	132	1.38
18	B₂	3130	3050	20.17
19	B₂	2968	2893	5.10
20	B₂	1482	1444	8.86
21	B₂	1412	1376	31.02
22	B₂	1227	1196	12.85
23	B₂	942	918	1.51
24	B₂	374	365	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.283
S2	0.000	0.000	1.419
C3	0.000	1.290	-1.093
C4	0.000	-1.290	-1.093
H5	0.000	2.168	-0.446
H6	0.000	-2.168	-0.446
H7	0.883	1.323	-1.750
H8	-0.883	1.323	-1.750
H9	-0.883	-1.323	-1.750
H10	0.883	-1.323	-1.750

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.7019	1.5230	1.5230	2.1744	2.1744	2.1644	2.1644	2.1644	2.1644
S2	1.7019		2.8239	2.8239	2.8598	2.8598	3.5463	3.5463	3.5463	3.5463
C3	1.5230	2.8239		2.5791	1.0916	3.5180	1.1015	1.1015	2.8350	2.8350
C4	1.5230	2.8239	2.5791		3.5180	1.0916	2.8350	2.8350	1.1015	1.1015
H5	2.1744	2.8598	1.0916	3.5180		4.3367	1.7882	1.7882	3.8304	3.8304
H6	2.1744	2.8598	3.5180	1.0916	4.3367		3.8304	3.8304	1.7882	1.7882
H7	2.1644	3.5463	1.1015	2.8350	1.7882	3.8304		1.7666	3.1815	2.6459
H8	2.1644	3.5463	1.1015	2.8350	1.7882	3.8304	1.7666		2.6459	3.1815
H9	2.1644	3.5463	2.8350	1.1015	3.8304	1.7882	3.1815	2.6459		1.7666
H10	2.1644	3.5463	2.8350	1.1015	3.8304	1.7882	2.6459	3.1815	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.470	C1	C3	H7	110.071
C1	C3	H8	110.071	C1	C4	H6	111.470
C1	C4	H9	110.071	C1	C4	H10	110.071
S2	C1	C3	122.145	S2	C1	C4	122.145
C3	C1	C4	115.710	H5	C3	H7	109.242
H5	C3	H8	109.242	H6	C4	H9	109.242
H6	C4	H10	109.242	H7	C3	H8	106.619
H9	C4	H10	106.619

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.118
2	S	-0.040
3	C	-0.444
4	C	-0.444
5	H	0.185
6	H	0.185
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169

<r²>	87.656
(<r²>)^1/2	9.362

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)