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	hartrees
Energy at 0K	-128.002335
Energy at 298.15K
HF Energy	-128.002335
Nuclear repulsion energy	98.988527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3057	6.29
2	A₁	3028	2911	23.74
3	A₁	1512	1453	2.93
4	A₁	1429	1373	16.80
5	A₁	1285	1235	119.81
6	A₁	1011	972	4.90
7	A₁	683	657	1.99
8	A₁	374	359	1.04
9	A₂	3088	2968	0.00
10	A₂	1492	1434	0.00
11	A₂	940	903	0.00
12	A₂	54i	52i	0.00
13	B₁	3096	2976	40.21
14	B₁	1511	1452	38.51
15	B₁	1091	1049	0.78
16	B₁	439	422	4.95
17	B₁	138	132	1.46
18	B₂	3177	3054	20.53
19	B₂	3021	2903	2.05
20	B₂	1484	1426	11.20
21	B₂	1417	1362	34.94
22	B₂	1244	1196	22.39
23	B₂	953	916	0.46
24	B₂	384	369	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
S2	0.000	0.000	1.411
C3	0.000	1.279	-1.087
C4	0.000	-1.279	-1.087
H5	0.000	2.163	-0.446
H6	0.000	-2.163	-0.446
H7	0.883	1.311	-1.744
H8	-0.883	1.311	-1.744
H9	-0.883	-1.311	-1.744
H10	0.883	-1.311	-1.744

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6883	1.5140	1.5140	2.1701	2.1701	2.1567	2.1567	2.1567	2.1567
S2	1.6883		2.8066	2.8066	2.8515	2.8515	3.5293	3.5293	3.5293	3.5293
C3	1.5140	2.8066		2.5583	1.0920	3.5017	1.1010	1.1010	2.8145	2.8145
C4	1.5140	2.8066	2.5583		3.5017	1.0920	2.8145	2.8145	1.1010	1.1010
H5	2.1701	2.8515	1.0920	3.5017		4.3270	1.7861	1.7861	3.8128	3.8128
H6	2.1701	2.8515	3.5017	1.0920	4.3270		3.8128	3.8128	1.7861	1.7861
H7	2.1567	3.5293	1.1010	2.8145	1.7861	3.8128		1.7651	3.1612	2.6225
H8	2.1567	3.5293	1.1010	2.8145	1.7861	3.8128	1.7651		2.6225	3.1612
H9	2.1567	3.5293	2.8145	1.1010	3.8128	1.7861	3.1612	2.6225		1.7651
H10	2.1567	3.5293	2.8145	1.1010	3.8128	1.7861	2.6225	3.1612	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.740	C1	C3	H7	110.124
C1	C3	H8	110.124	C1	C4	H6	111.740
C1	C4	H9	110.124	C1	C4	H10	110.124
S2	C1	C3	122.339	S2	C1	C4	122.339
C3	C1	C4	115.323	H5	C3	H7	109.069
H5	C3	H8	109.069	H6	C4	H9	109.069
H6	C4	H10	109.069	H7	C3	H8	106.568
H9	C4	H10	106.568

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/LANL2DZ

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	-0.120
2	S	-0.022
3	C	-0.604
4	C	-0.604
5	H	0.246
6	H	0.246
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214

<r²>	98.072
(<r²>)^1/2	9.903

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)