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	hartrees
Energy at 0K	-514.603755
Energy at 298.15K	-514.609779
HF Energy	-514.603755
Nuclear repulsion energy	153.288736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	2994	4.09
2	A₁	3182	2872	28.87
3	A₁	1621	1463	1.08
4	A₁	1540	1390	4.25
5	A₁	1415	1277	175.38
6	A₁	1109	1001	14.70
7	A₁	752	679	5.25
8	A₁	401	362	1.18
9	A₂	3228	2913	0.00
10	A₂	1596	1440	0.00
11	A₂	1006	908	0.00
12	A₂	79	71	0.00
13	B₁	3237	2922	33.22
14	B₁	1619	1461	21.81
15	B₁	1177	1063	0.08
16	B₁	486	438	0.72
17	B₁	163	147	0.26
18	B₂	3316	2993	12.17
19	B₂	3173	2864	3.21
20	B₂	1588	1433	5.86
21	B₂	1531	1382	10.18
22	B₂	1314	1186	6.83
23	B₂	1014	915	0.39
24	B₂	417	376	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.247
S2	0.000	0.000	1.370
C3	0.000	1.266	-1.061
C4	0.000	-1.266	-1.061
H5	0.000	2.144	-0.432
H6	0.000	-2.144	-0.432
H7	0.874	1.286	-1.708
H8	-0.874	1.286	-1.708
H9	-0.874	-1.286	-1.708
H10	0.874	-1.286	-1.708

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6173	1.5055	1.5055	2.1517	2.1517	2.1331	2.1331	2.1331	2.1331
S2	1.6173		2.7413	2.7413	2.8007	2.8007	3.4482	3.4482	3.4482	3.4482
C3	1.5055	2.7413		2.5330	1.0795	3.4678	1.0874	1.0874	2.7741	2.7741
C4	1.5055	2.7413	2.5330		3.4678	1.0795	2.7741	2.7741	1.0874	1.0874
H5	2.1517	2.8007	1.0795	3.4678		4.2875	1.7685	1.7685	3.7619	3.7619
H6	2.1517	2.8007	3.4678	1.0795	4.2875		3.7619	3.7619	1.7685	1.7685
H7	2.1331	3.4482	1.0874	2.7741	1.7685	3.7619		1.7481	3.1092	2.5713
H8	2.1331	3.4482	1.0874	2.7741	1.7685	3.7619	1.7481		2.5713	3.1092
H9	2.1331	3.4482	2.7741	1.0874	3.7619	1.7685	3.1092	2.5713		1.7481
H10	2.1331	3.4482	2.7741	1.0874	3.7619	1.7685	2.5713	3.1092	1.7481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.632	C1	C3	H7	109.652
C1	C3	H8	109.652	C1	C4	H6	111.632
C1	C4	H9	109.652	C1	C4	H10	109.652
S2	C1	C3	122.728	S2	C1	C4	122.728
C3	C1	C4	114.545	H5	C3	H7	109.401
H5	C3	H8	109.401	H6	C4	H9	109.401
H6	C4	H10	109.401	H7	C3	H8	106.990
H9	C4	H10	106.990

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HF/6-31G**

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	-0.046
2	S	-0.147
3	C	-0.350
4	C	-0.350
5	H	0.165
6	H	0.165
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141

<r²>	114.728
(<r²>)^1/2	10.711

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)