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	hartrees
Energy at 0K	-516.129129
Energy at 298.15K	-516.134869
HF Energy	-516.129129
Nuclear repulsion energy	153.059793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3038	4.01
2	A₁	3048	2909	20.49
3	A₁	1516	1446	0.00
4	A₁	1413	1349	9.01
5	A₁	1315	1256	155.06
6	A₁	1032	985	4.55
7	A₁	726	693	0.48
8	A₁	378	361	0.41
9	A₂	3094	2953	0.00
10	A₂	1481	1413	0.00
11	A₂	925	883	0.00
12	A₂	27	26	0.00
13	B₁	3102	2960	23.68
14	B₁	1508	1439	30.41
15	B₁	1081	1031	0.00
16	B₁	455	434	4.44
17	B₁	147	140	1.00
18	B₂	3181	3036	11.03
19	B₂	3040	2901	2.22
20	B₂	1478	1410	7.07
21	B₂	1404	1340	26.21
22	B₂	1239	1183	8.64
23	B₂	939	897	1.08
24	B₂	394	376	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.373
C3	0.000	1.262	-1.060
C4	0.000	-1.262	-1.060
H5	0.000	2.146	-0.428
H6	0.000	-2.146	-0.428
H7	0.876	1.290	-1.717
H8	-0.876	1.290	-1.717
H9	-0.876	-1.290	-1.717
H10	0.876	-1.290	-1.717

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6276	1.4973	1.4973	2.1532	2.1532	2.1378	2.1378	2.1378	2.1378
S2	1.6276		2.7410	2.7410	2.8016	2.8016	3.4612	3.4612	3.4612	3.4612
C3	1.4973	2.7410		2.5245	1.0869	3.4667	1.0954	1.0954	2.7773	2.7773
C4	1.4973	2.7410	2.5245		3.4667	1.0869	2.7773	2.7773	1.0954	1.0954
H5	2.1532	2.8016	1.0869	3.4667		4.2925	1.7785	1.7785	3.7734	3.7734
H6	2.1532	2.8016	3.4667	1.0869	4.2925		3.7734	3.7734	1.7785	1.7785
H7	2.1378	3.4612	1.0954	2.7773	1.7785	3.7734		1.7522	3.1189	2.5802
H8	2.1378	3.4612	1.0954	2.7773	1.7785	3.7734	1.7522		2.5802	3.1189
H9	2.1378	3.4612	2.7773	1.0954	3.7734	1.7785	3.1189	2.5802		1.7522
H10	2.1378	3.4612	2.7773	1.0954	3.7734	1.7785	2.5802	3.1189	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.879	C1	C3	H7	110.123
C1	C3	H8	110.123	C1	C4	H6	111.879
C1	C4	H9	110.123	C1	C4	H10	110.123
S2	C1	C3	122.542	S2	C1	C4	122.542
C3	C1	C4	114.916	H5	C3	H7	109.163
H5	C3	H8	109.163	H6	C4	H9	109.163
H6	C4	H10	109.163	H7	C3	H8	106.221
H9	C4	H10	106.221

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: mPW1PW91/6-311G*

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	-0.171
2	S	-0.047
3	C	-0.652
4	C	-0.652
5	H	0.271
6	H	0.271
7	H	0.245
8	H	0.245
9	H	0.245
10	H	0.245

<r²>	114.800
(<r²>)^1/2	10.714

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)