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	hartrees
Energy at 0K	-513.618390
Energy at 298.15K	-513.624294
HF Energy	-513.618390
Nuclear repulsion energy	151.965798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3044	1.42
2	A₁	3037	2921	12.70
3	A₁	1554	1494	1.28
4	A₁	1456	1401	3.51
5	A₁	1312	1262	132.40
6	A₁	1031	992	8.39
7	A₁	697	671	0.25
8	A₁	381	366	0.51
9	A₂	3072	2956	0.00
10	A₂	1532	1474	0.00
11	A₂	970	933	0.00
12	A₂	103	99	0.00
13	B₁	3081	2964	16.82
14	B₁	1556	1497	28.26
15	B₁	1116	1073	1.38
16	B₁	447	430	3.57
17	B₁	163	156	1.55
18	B₂	3163	3042	9.29
19	B₂	3028	2913	0.55
20	B₂	1524	1466	6.12
21	B₂	1439	1384	24.10
22	B₂	1201	1156	14.21
23	B₂	946	911	2.18
24	B₂	394	379	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.250
S2	0.000	0.000	1.384
C3	0.000	1.273	-1.073
C4	0.000	-1.273	-1.073
H5	0.000	2.157	-0.435
H6	0.000	-2.157	-0.435
H7	0.884	1.292	-1.726
H8	-0.884	1.292	-1.726
H9	-0.884	-1.292	-1.726
H10	0.884	-1.292	-1.726

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6335	1.5159	1.5159	2.1650	2.1650	2.1518	2.1518	2.1518	2.1518
S2	1.6335		2.7669	2.7669	2.8213	2.8213	3.4816	3.4816	3.4816	3.4816
C3	1.5159	2.7669		2.5458	1.0905	3.4889	1.0990	1.0990	2.7905	2.7905
C4	1.5159	2.7669	2.5458		3.4889	1.0905	2.7905	2.7905	1.0990	1.0990
H5	2.1650	2.8213	1.0905	3.4889		4.3142	1.7879	1.7879	3.7876	3.7876
H6	2.1650	2.8213	3.4889	1.0905	4.3142		3.7876	3.7876	1.7879	1.7879
H7	2.1518	3.4816	1.0990	2.7905	1.7879	3.7876		1.7672	3.1308	2.5844
H8	2.1518	3.4816	1.0990	2.7905	1.7879	3.7876	1.7672		2.5844	3.1308
H9	2.1518	3.4816	2.7905	1.0990	3.7876	1.7879	3.1308	2.5844		1.7672
H10	2.1518	3.4816	2.7905	1.0990	3.7876	1.7879	2.5844	3.1308	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.286	C1	C3	H7	109.725
C1	C3	H8	109.725	C1	C4	H6	111.286
C1	C4	H9	109.725	C1	C4	H10	109.725
S2	C1	C3	122.892	S2	C1	C4	122.892
C3	C1	C4	114.215	H5	C3	H7	109.488
H5	C3	H8	109.488	H6	C4	H9	109.488
H6	C4	H10	109.488	H7	C3	H8	107.033
H9	C4	H10	107.033

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/3-21G*

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	-0.022
3	C	-0.590
4	C	-0.590
5	H	0.232
6	H	0.232
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216

<r²>	115.971
(<r²>)^1/2	10.769

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)