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	hartrees
Energy at 0K	-515.854256
Energy at 298.15K	-515.860098
HF Energy	-515.854256
Nuclear repulsion energy	152.598366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3070	1.25
2	A₁	3043	2927	16.43
3	A₁	1469	1413	1.80
4	A₁	1367	1315	8.80
5	A₁	1306	1256	135.67
6	A₁	1019	980	1.80
7	A₁	730	702	0.26
8	A₁	373	359	0.62
9	A₂	3105	2986	0.00
10	A₂	1432	1377	0.00
11	A₂	899	865	0.00
12	A₂	84	81	0.00
13	B₁	3111	2992	12.28
14	B₁	1457	1401	22.64
15	B₁	1054	1014	0.28
16	B₁	448	431	2.18
17	B₁	163	157	1.50
18	B₂	3191	3069	5.97
19	B₂	3036	2921	1.97
20	B₂	1423	1368	8.74
21	B₂	1368	1316	24.60
22	B₂	1236	1189	8.18
23	B₂	923	888	1.75
24	B₂	389	374	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.259
S2	0.000	0.000	1.376
C3	0.000	1.265	-1.061
C4	0.000	-1.265	-1.061
H5	0.000	2.152	-0.417
H6	0.000	-2.152	-0.417
H7	0.883	1.292	-1.724
H8	-0.883	1.292	-1.724
H9	-0.883	-1.292	-1.724
H10	0.883	-1.292	-1.724

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6351	1.4979	1.4979	2.1583	2.1583	2.1427	2.1427	2.1427	2.1427
S2	1.6351		2.7455	2.7455	2.8015	2.8015	3.4718	3.4718	3.4718	3.4718
C3	1.4979	2.7455		2.5310	1.0958	3.4780	1.1041	1.1041	2.7851	2.7851
C4	1.4979	2.7455	2.5310		3.4780	1.0958	2.7851	2.7851	1.1041	1.1041
H5	2.1583	2.8015	1.0958	3.4780		4.3050	1.7963	1.7963	3.7877	3.7877
H6	2.1583	2.8015	3.4780	1.0958	4.3050		3.7877	3.7877	1.7963	1.7963
H7	2.1427	3.4718	1.1041	2.7851	1.7963	3.7877		1.7652	3.1286	2.5830
H8	2.1427	3.4718	1.1041	2.7851	1.7963	3.7877	1.7652		2.5830	3.1286
H9	2.1427	3.4718	2.7851	1.1041	3.7877	1.7963	3.1286	2.5830		1.7652
H10	2.1427	3.4718	2.7851	1.1041	3.7877	1.7963	2.5830	3.1286	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.699	C1	C3	H7	109.947
C1	C3	H8	109.947	C1	C4	H6	111.699
C1	C4	H9	109.947	C1	C4	H10	109.947
S2	C1	C3	122.345	S2	C1	C4	122.345
C3	C1	C4	115.309	H5	C3	H7	109.478
H5	C3	H8	109.478	H6	C4	H9	109.478
H6	C4	H10	109.478	H7	C3	H8	106.135
H9	C4	H10	106.135

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.234
2	S	-0.145
3	C	-0.007
4	C	-0.007
5	H	0.064
6	H	0.064
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066

<r²>	114.876
(<r²>)^1/2	10.718

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)