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	hartrees
Energy at 0K	-516.031404
Energy at 298.15K	-516.037053
HF Energy	-516.031404
Nuclear repulsion energy	150.855146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3063	3.31
2	A₁	2947	2931	27.31
3	A₁	1456	1448	1.07
4	A₁	1362	1355	3.97
5	A₁	1236	1229	131.49
6	A₁	977	972	9.47
7	A₁	678	674	0.30
8	A₁	368	366	0.33
9	A₂	2983	2968	0.00
10	A₂	1434	1426	0.00
11	A₂	895	890	0.00
12	A₂	50	50	0.00
13	B₁	2990	2974	22.17
14	B₁	1456	1448	23.31
15	B₁	1041	1036	0.45
16	B₁	435	433	3.18
17	B₁	141	141	0.97
18	B₂	3078	3062	11.86
19	B₂	2938	2922	3.90
20	B₂	1425	1417	6.45
21	B₂	1349	1342	17.30
22	B₂	1167	1161	12.53
23	B₂	899	894	3.90
24	B₂	378	376	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.396
C3	0.000	1.281	-1.077
C4	0.000	-1.281	-1.077
H5	0.000	2.172	-0.438
H6	0.000	-2.172	-0.438
H7	0.885	1.308	-1.740
H8	-0.885	1.308	-1.740
H9	-0.885	-1.308	-1.740
H10	0.885	-1.308	-1.740

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6568	1.5183	1.5183	2.1795	2.1795	2.1633	2.1633	2.1633	2.1633
S2	1.6568		2.7844	2.7844	2.8426	2.8426	3.5109	3.5109	3.5109	3.5109
C3	1.5183	2.7844		2.5611	1.0971	3.5115	1.1061	1.1061	2.8144	2.8144
C4	1.5183	2.7844	2.5611		3.5115	1.0971	2.8144	2.8144	1.1061	1.1061
H5	2.1795	2.8426	1.0971	3.5115		4.3447	1.7964	1.7964	3.8195	3.8195
H6	2.1795	2.8426	3.5115	1.0971	4.3447		3.8195	3.8195	1.7964	1.7964
H7	2.1633	3.5109	1.1061	2.8144	1.7964	3.8195		1.7692	3.1573	2.6150
H8	2.1633	3.5109	1.1061	2.8144	1.7964	3.8195	1.7692		2.6150	3.1573
H9	2.1633	3.5109	2.8144	1.1061	3.8195	1.7964	3.1573	2.6150		1.7692
H10	2.1633	3.5109	2.8144	1.1061	3.8195	1.7964	2.6150	3.1573	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.877	C1	C3	H7	110.047
C1	C3	H8	110.047	C1	C4	H6	111.877
C1	C4	H9	110.047	C1	C4	H10	110.047
S2	C1	C3	122.496	S2	C1	C4	122.496
C3	C1	C4	115.009	H5	C3	H7	109.244
H5	C3	H8	109.244	H6	C4	H9	109.244
H6	C4	H10	109.244	H7	C3	H8	106.216
H9	C4	H10	106.216

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: BLYP/6-31+G**

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	0.043
2	S	-0.148
3	C	-0.453
4	C	-0.453
5	H	0.179
6	H	0.179
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164

<r²>	118.015
(<r²>)^1/2	10.863

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)