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	hartrees
Energy at 0K	-516.099301
Energy at 298.15K	-516.105050
HF Energy	-516.099301
Nuclear repulsion energy	151.619092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3057	3.35
2	A₁	2940	2932	23.93
3	A₁	1456	1452	0.65
4	A₁	1364	1360	1.81
5	A₁	1238	1234	122.13
6	A₁	980	977	8.91
7	A₁	681	679	0.10
8	A₁	366	365	0.59
9	A₂	2968	2959	0.00
10	A₂	1431	1427	0.00
11	A₂	900	897	0.00
12	A₂	81	81	0.00
13	B₁	2975	2966	21.90
14	B₁	1454	1449	16.13
15	B₁	1045	1042	0.03
16	B₁	436	434	1.79
17	B₁	153	152	0.72
18	B₂	3064	3055	12.36
19	B₂	2932	2923	2.42
20	B₂	1425	1421	5.08
21	B₂	1350	1346	16.02
22	B₂	1168	1164	12.46
23	B₂	900	898	5.62
24	B₂	377	376	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.260
S2	0.000	0.000	1.387
C3	0.000	1.276	-1.070
C4	0.000	-1.276	-1.070
H5	0.000	2.161	-0.432
H6	0.000	-2.161	-0.432
H7	0.880	1.304	-1.732
H8	-0.880	1.304	-1.732
H9	-0.880	-1.304	-1.732
H10	0.880	-1.304	-1.732

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6476	1.5112	1.5112	2.1680	2.1680	2.1543	2.1543	2.1543	2.1543
S2	1.6476		2.7691	2.7691	2.8249	2.8249	3.4936	3.4936	3.4936	3.4936
C3	1.5112	2.7691		2.5512	1.0918	3.4956	1.1011	1.1011	2.8048	2.8048
C4	1.5112	2.7691	2.5512		3.4956	1.0918	2.8048	2.8048	1.1011	1.1011
H5	2.1680	2.8249	1.0918	3.4956		4.3224	1.7885	1.7885	3.8044	3.8044
H6	2.1680	2.8249	3.4956	1.0918	4.3224		3.8044	3.8044	1.7885	1.7885
H7	2.1543	3.4936	1.1011	2.8048	1.7885	3.8044		1.7595	3.1464	2.6084
H8	2.1543	3.4936	1.1011	2.8048	1.7885	3.8044	1.7595		2.6084	3.1464
H9	2.1543	3.4936	2.8048	1.1011	3.8044	1.7885	3.1464	2.6084		1.7595
H10	2.1543	3.4936	2.8048	1.1011	3.8044	1.7885	2.6084	3.1464	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.779	C1	C3	H7	110.125
C1	C3	H8	110.125	C1	C4	H6	111.779
C1	C4	H9	110.125	C1	C4	H10	110.125
S2	C1	C3	122.423	S2	C1	C4	122.423
C3	C1	C4	115.154	H5	C3	H7	109.290
H5	C3	H8	109.290	H6	C4	H9	109.290
H6	C4	H10	109.290	H7	C3	H8	106.063
H9	C4	H10	106.063

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: BLYP/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	0.040
2	S	-0.173
3	C	-0.234
4	C	-0.234
5	H	0.110
6	H	0.110
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095

<r²>	116.783
(<r²>)^1/2	10.807

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)