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	hartrees
Energy at 0K	-515.890019
Energy at 298.15K	-515.895767
HF Energy	-515.890019
Nuclear repulsion energy	153.068762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3048	1.81
2	A₁	3038	2917	16.37
3	A₁	1493	1433	0.09
4	A₁	1393	1338	9.97
5	A₁	1302	1250	140.48
6	A₁	1022	981	3.99
7	A₁	724	695	0.45
8	A₁	376	361	0.57
9	A₂	3087	2964	0.00
10	A₂	1459	1400	0.00
11	A₂	914	877	0.00
12	A₂	37	36	0.00
13	B₁	3093	2970	14.15
14	B₁	1484	1425	26.94
15	B₁	1071	1028	0.16
16	B₁	448	430	2.52
17	B₁	149	143	1.36
18	B₂	3174	3047	8.25
19	B₂	3030	2909	1.40
20	B₂	1453	1395	9.59
21	B₂	1386	1330	28.99
22	B₂	1234	1184	8.86
23	B₂	931	894	2.06
24	B₂	390	374	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.259
S2	0.000	0.000	1.374
C3	0.000	1.261	-1.060
C4	0.000	-1.261	-1.060
H5	0.000	2.142	-0.422
H6	0.000	-2.142	-0.422
H7	0.877	1.287	-1.717
H8	-0.877	1.287	-1.717
H9	-0.877	-1.287	-1.717
H10	0.877	-1.287	-1.717

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6322	1.4942	1.4942	2.1487	2.1487	2.1331	2.1331	2.1331	2.1331
S2	1.6322		2.7408	2.7408	2.7958	2.7958	3.4603	3.4603	3.4603	3.4603
C3	1.4942	2.7408		2.5225	1.0874	3.4629	1.0959	1.0959	2.7735	2.7735
C4	1.4942	2.7408	2.5225		3.4629	1.0874	2.7735	2.7735	1.0959	1.0959
H5	2.1487	2.7958	1.0874	3.4629		4.2849	1.7821	1.7821	3.7686	3.7686
H6	2.1487	2.7958	3.4629	1.0874	4.2849		3.7686	3.7686	1.7821	1.7821
H7	2.1331	3.4603	1.0959	2.7735	1.7821	3.7686		1.7537	3.1141	2.5734
H8	2.1331	3.4603	1.0959	2.7735	1.7821	3.7686	1.7537		2.5734	3.1141
H9	2.1331	3.4603	2.7735	1.0959	3.7686	1.7821	3.1141	2.5734		1.7537
H10	2.1331	3.4603	2.7735	1.0959	3.7686	1.7821	2.5734	3.1141	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.707	C1	C3	H7	109.934
C1	C3	H8	109.934	C1	C4	H6	111.707
C1	C4	H9	109.934	C1	C4	H10	109.934
S2	C1	C3	122.422	S2	C1	C4	122.422
C3	C1	C4	115.155	H5	C3	H7	109.415
H5	C3	H8	109.415	H6	C4	H9	109.415
H6	C4	H10	109.415	H7	C3	H8	106.286
H9	C4	H10	106.286

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HSEh1PBE/TZVP

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	-0.127
2	S	-0.121
3	C	-0.305
4	C	-0.305
5	H	0.155
6	H	0.155
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137

<r²>	114.631
(<r²>)^1/2	10.707

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)