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	hartrees
Energy at 0K	-516.122558
Energy at 298.15K	-516.128288
HF Energy	-516.122558
Nuclear repulsion energy	153.358822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3056	2.82
2	A₁	3047	2925	16.61
3	A₁	1495	1435	0.51
4	A₁	1390	1334	10.37
5	A₁	1312	1260	152.20
6	A₁	1023	982	3.18
7	A₁	726	697	0.37
8	A₁	367	352	0.36
9	A₂	3098	2974	0.00
10	A₂	1462	1403	0.00
11	A₂	909	873	0.00
12	A₂	39	37	0.00
13	B₁	3104	2980	19.23
14	B₁	1485	1426	27.34
15	B₁	1066	1024	0.03
16	B₁	447	429	4.00
17	B₁	145	139	1.00
18	B₂	3182	3055	9.39
19	B₂	3040	2918	1.57
20	B₂	1456	1397	6.83
21	B₂	1384	1329	25.60
22	B₂	1235	1186	8.29
23	B₂	928	891	1.26
24	B₂	387	372	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.370
C3	0.000	1.261	-1.058
C4	0.000	-1.261	-1.058
H5	0.000	2.141	-0.422
H6	0.000	-2.141	-0.422
H7	0.876	1.285	-1.713
H8	-0.876	1.285	-1.713
H9	-0.876	-1.285	-1.713
H10	0.876	-1.285	-1.713

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6243	1.4950	1.4950	2.1473	2.1473	2.1316	2.1316	2.1316	2.1316
S2	1.6243		2.7356	2.7356	2.7919	2.7919	3.4525	3.4525	3.4525	3.4525
C3	1.4950	2.7356		2.5217	1.0854	3.4605	1.0938	1.0938	2.7705	2.7705
C4	1.4950	2.7356	2.5217		3.4605	1.0854	2.7705	2.7705	1.0938	1.0938
H5	2.1473	2.7919	1.0854	3.4605		4.2815	1.7790	1.7790	3.7638	3.7638
H6	2.1473	2.7919	3.4605	1.0854	4.2815		3.7638	3.7638	1.7790	1.7790
H7	2.1316	3.4525	1.0938	2.7705	1.7790	3.7638		1.7515	3.1096	2.5694
H8	2.1316	3.4525	1.0938	2.7705	1.7790	3.7638	1.7515		2.5694	3.1096
H9	2.1316	3.4525	2.7705	1.0938	3.7638	1.7790	3.1096	2.5694		1.7515
H10	2.1316	3.4525	2.7705	1.0938	3.7638	1.7790	2.5694	3.1096	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.660	C1	C3	H7	109.884
C1	C3	H8	109.884	C1	C4	H6	111.660
C1	C4	H9	109.884	C1	C4	H10	109.884
S2	C1	C3	122.502	S2	C1	C4	122.502
C3	C1	C4	114.995	H5	C3	H7	109.444
H5	C3	H8	109.444	H6	C4	H9	109.444
H6	C4	H10	109.444	H7	C3	H8	106.383
H9	C4	H10	106.383

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B1B95/6-311G**

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	-0.289
2	S	-0.045
3	C	-0.290
4	C	-0.290
5	H	0.166
6	H	0.166
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146

<r²>	114.353
(<r²>)^1/2	10.694

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)