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	hartrees
Energy at 0K	-516.060744
Energy at 298.15K	-516.066739
HF Energy	-516.060744
Nuclear repulsion energy	153.022905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3197	1.77
2	A₁	3065	3065	12.63
3	A₁	1522	1522	0.02
4	A₁	1421	1421	8.60
5	A₁	1326	1326	151.13
6	A₁	1043	1043	4.77
7	A₁	728	728	0.48
8	A₁	387	387	0.27
9	A₂	3114	3114	0.00
10	A₂	1494	1494	0.00
11	A₂	929	929	0.00
12	A₂	118	118	0.00
13	B₁	3121	3121	16.06
14	B₁	1521	1521	30.19
15	B₁	1086	1086	0.11
16	B₁	455	455	4.20
17	B₁	192	192	1.00
18	B₂	3195	3195	7.05
19	B₂	3058	3058	1.28
20	B₂	1486	1486	7.77
21	B₂	1411	1411	22.94
22	B₂	1237	1237	7.80
23	B₂	951	951	0.56
24	B₂	393	393	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.373
C3	0.000	1.263	-1.063
C4	0.000	-1.263	-1.063
H5	0.000	2.150	-0.433
H6	0.000	-2.150	-0.433
H7	0.878	1.283	-1.717
H8	-0.878	1.283	-1.717
H9	-0.878	-1.283	-1.717
H10	0.878	-1.283	-1.717

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6212	1.5035	1.5035	2.1577	2.1577	2.1387	2.1387	2.1387	2.1387
S2	1.6212		2.7444	2.7444	2.8081	2.8081	3.4592	3.4592	3.4592	3.4592
C3	1.5035	2.7444		2.5267	1.0872	3.4706	1.0949	1.0949	2.7713	2.7713
C4	1.5035	2.7444	2.5267		3.4706	1.0872	2.7713	2.7713	1.0949	1.0949
H5	2.1577	2.8081	1.0872	3.4706		4.2993	1.7805	1.7805	3.7681	3.7681
H6	2.1577	2.8081	3.4706	1.0872	4.2993		3.7681	3.7681	1.7805	1.7805
H7	2.1387	3.4592	1.0949	2.7713	1.7805	3.7681		1.7559	3.1086	2.5651
H8	2.1387	3.4592	1.0949	2.7713	1.7805	3.7681	1.7559		2.5651	3.1086
H9	2.1387	3.4592	2.7713	1.0949	3.7681	1.7805	3.1086	2.5651		1.7559
H10	2.1387	3.4592	2.7713	1.0949	3.7681	1.7805	2.5651	3.1086	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.784	C1	C3	H7	109.791
C1	C3	H8	109.791	C1	C4	H6	111.784
C1	C4	H9	109.791	C1	C4	H10	109.791
S2	C1	C3	122.831	S2	C1	C4	122.831
C3	C1	C4	114.339	H5	C3	H7	109.362
H5	C3	H8	109.362	H6	C4	H9	109.362
H6	C4	H10	109.362	H7	C3	H8	106.613
H9	C4	H10	106.613

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: M06-2X/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	-0.168
2	S	-0.025
3	C	-0.675
4	C	-0.675
5	H	0.273
6	H	0.273
7	H	0.249
8	H	0.249
9	H	0.249
10	H	0.249

<r²>	115.077
(<r²>)^1/2	10.727

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)