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	hartrees
Energy at 0K	-516.030008
Energy at 298.15K	-516.035740
HF Energy	-516.030008
Nuclear repulsion energy	151.340907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	3062	3.46
2	A₁	2945	2929	21.01
3	A₁	1453	1445	0.02
4	A₁	1359	1352	0.44
5	A₁	1241	1235	122.77
6	A₁	985	979	7.85
7	A₁	682	678	0.23
8	A₁	363	361	0.56
9	A₂	2979	2963	0.00
10	A₂	1427	1419	0.00
11	A₂	895	890	0.00
12	A₂	80	79	0.00
13	B₁	2986	2970	19.93
14	B₁	1451	1443	14.41
15	B₁	1043	1037	0.10
16	B₁	437	435	1.17
17	B₁	156	155	0.82
18	B₂	3077	3060	10.48
19	B₂	2936	2920	2.08
20	B₂	1420	1412	3.00
21	B₂	1344	1337	9.44
22	B₂	1172	1166	14.38
23	B₂	900	895	3.94
24	B₂	377	375	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.258
S2	0.000	0.000	1.389
C3	0.000	1.278	-1.072
C4	0.000	-1.278	-1.072
H5	0.000	2.169	-0.434
H6	0.000	-2.169	-0.434
H7	0.882	1.305	-1.737
H8	-0.882	1.305	-1.737
H9	-0.882	-1.305	-1.737
H10	0.882	-1.305	-1.737

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6471	1.5151	1.5151	2.1763	2.1763	2.1610	2.1610	2.1610	2.1610
S2	1.6471		2.7730	2.7730	2.8335	2.8335	3.5009	3.5009	3.5009	3.5009
C3	1.5151	2.7730		2.5559	1.0960	3.5056	1.1053	1.1053	2.8094	2.8094
C4	1.5151	2.7730	2.5559		3.5056	1.0960	2.8094	2.8094	1.1053	1.1053
H5	2.1763	2.8335	1.0960	3.5056		4.3383	1.7955	1.7955	3.8141	3.8141
H6	2.1763	2.8335	3.5056	1.0960	4.3383		3.8141	3.8141	1.7955	1.7955
H7	2.1610	3.5009	1.1053	2.8094	1.7955	3.8141		1.7642	3.1504	2.6101
H8	2.1610	3.5009	1.1053	2.8094	1.7955	3.8141	1.7642		2.6101	3.1504
H9	2.1610	3.5009	2.8094	1.1053	3.8141	1.7955	3.1504	2.6101		1.7642
H10	2.1610	3.5009	2.8094	1.1053	3.8141	1.7955	2.6101	3.1504	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.908	C1	C3	H7	110.128
C1	C3	H8	110.128	C1	C4	H6	111.908
C1	C4	H9	110.128	C1	C4	H10	110.128
S2	C1	C3	122.493	S2	C1	C4	122.493
C3	C1	C4	115.014	H5	C3	H7	109.304
H5	C3	H8	109.304	H6	C4	H9	109.304
H6	C4	H10	109.304	H7	C3	H8	105.885
H9	C4	H10	105.885

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: BLYP/6-31G(2df,p)

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	0.349
2	S	-0.315
3	C	-0.406
4	C	-0.406
5	H	0.137
6	H	0.137
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126

<r²>	116.737
(<r²>)^1/2	10.804

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)