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	hartrees
Energy at 0K	-514.472798
Energy at 298.15K	-514.478549
HF Energy	-514.472798
Nuclear repulsion energy	153.862813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	3058	0.18
2	A₁	2949	2921	9.63
3	A₁	1423	1410	2.16
4	A₁	1313	1301	14.85
5	A₁	1263	1251	143.59
6	A₁	987	977	0.82
7	A₁	726	719	0.16
8	A₁	364	361	0.56
9	A₂	3000	2971	0.00
10	A₂	1375	1362	0.00
11	A₂	865	857	0.00
12	A₂	79	78	0.00
13	B₁	3004	2976	2.61
14	B₁	1401	1388	24.71
15	B₁	1017	1007	0.00
16	B₁	436	432	2.86
17	B₁	158	156	1.30
18	B₂	3085	3056	3.10
19	B₂	2942	2914	0.20
20	B₂	1369	1356	14.84
21	B₂	1317	1305	45.27
22	B₂	1215	1204	0.92
23	B₂	891	882	2.46
24	B₂	377	373	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.260
S2	0.000	0.000	1.366
C3	0.000	1.248	-1.050
C4	0.000	-1.248	-1.050
H5	0.000	2.137	-0.411
H6	0.000	-2.137	-0.411
H7	0.878	1.273	-1.718
H8	-0.878	1.273	-1.718
H9	-0.878	-1.273	-1.718
H10	0.878	-1.273	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6260	1.4774	1.4774	2.1421	2.1421	2.1256	2.1256	2.1256	2.1256
S2	1.6260		2.7197	2.7197	2.7789	2.7789	3.4501	3.4501	3.4501	3.4501
C3	1.4774	2.7197		2.4963	1.0951	3.4449	1.1036	1.1036	2.7520	2.7520
C4	1.4774	2.7197	2.4963		3.4449	1.0951	2.7520	2.7520	1.1036	1.1036
H5	2.1421	2.7789	1.0951	3.4449		4.2736	1.7964	1.7964	3.7561	3.7561
H6	2.1421	2.7789	3.4449	1.0951	4.2736		3.7561	3.7561	1.7964	1.7964
H7	2.1256	3.4501	1.1036	2.7520	1.7964	3.7561		1.7570	3.0935	2.5461
H8	2.1256	3.4501	1.1036	2.7520	1.7964	3.7561	1.7570		2.5461	3.0935
H9	2.1256	3.4501	2.7520	1.1036	3.7561	1.7964	3.0935	2.5461		1.7570
H10	2.1256	3.4501	2.7520	1.1036	3.7561	1.7964	2.5461	3.0935	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.901	C1	C3	H7	110.041
C1	C3	H8	110.041	C1	C4	H6	111.901
C1	C4	H9	110.041	C1	C4	H10	110.041
S2	C1	C3	122.345	S2	C1	C4	122.345
C3	C1	C4	115.309	H5	C3	H7	109.578
H5	C3	H8	109.578	H6	C4	H9	109.578
H6	C4	H10	109.578	H7	C3	H8	105.502
H9	C4	H10	105.502

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: LSDA/aug-cc-pVTZ

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	0.296
2	S	-0.413
3	C	-0.617
4	C	-0.617
5	H	0.236
6	H	0.236
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220

<r²>	113.607
(<r²>)^1/2	10.659

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)