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	hartrees
Energy at 0K	-516.087408
Energy at 298.15K	-516.093472
HF Energy	-516.087408
Nuclear repulsion energy	153.387093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3039	0.84
2	A₁	3052	2915	11.46
3	A₁	1503	1435	0.24
4	A₁	1403	1340	4.85
5	A₁	1323	1264	139.84
6	A₁	1039	993	3.69
7	A₁	728	696	0.24
8	A₁	383	366	0.47
9	A₂	3101	2962	0.00
10	A₂	1477	1411	0.00
11	A₂	927	885	0.00
12	A₂	145	138	0.00
13	B₁	3108	2968	10.09
14	B₁	1501	1433	19.76
15	B₁	1082	1034	0.16
16	B₁	456	436	1.94
17	B₁	206	196	0.72
18	B₂	3180	3037	6.19
19	B₂	3046	2909	0.86
20	B₂	1465	1400	7.16
21	B₂	1396	1333	19.13
22	B₂	1232	1177	7.54
23	B₂	947	904	2.07
24	B₂	388	371	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.370
C3	0.000	1.261	-1.060
C4	0.000	-1.261	-1.060
H5	0.000	2.144	-0.429
H6	0.000	-2.144	-0.429
H7	0.876	1.276	-1.713
H8	-0.876	1.276	-1.713
H9	-0.876	-1.276	-1.713
H10	0.876	-1.276	-1.713

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6182	1.4997	1.4997	2.1517	2.1517	2.1310	2.1310	2.1310	2.1310
S2	1.6182		2.7374	2.7374	2.7986	2.7986	3.4495	3.4495	3.4495	3.4495
C3	1.4997	2.7374		2.5223	1.0852	3.4632	1.0930	1.0930	2.7626	2.7626
C4	1.4997	2.7374	2.5223		3.4632	1.0852	2.7626	2.7626	1.0930	1.0930
H5	2.1517	2.7986	1.0852	3.4632		4.2882	1.7804	1.7804	3.7569	3.7569
H6	2.1517	2.7986	3.4632	1.0852	4.2882		3.7569	3.7569	1.7804	1.7804
H7	2.1310	3.4495	1.0930	2.7626	1.7804	3.7569		1.7527	3.0961	2.5522
H8	2.1310	3.4495	1.0930	2.7626	1.7804	3.7569	1.7527		2.5522	3.0961
H9	2.1310	3.4495	2.7626	1.0930	3.7569	1.7804	3.0961	2.5522		1.7527
H10	2.1310	3.4495	2.7626	1.0930	3.7569	1.7804	2.5522	3.0961	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.691	C1	C3	H7	109.557
C1	C3	H8	109.557	C1	C4	H6	111.691
C1	C4	H9	109.557	C1	C4	H10	109.557
S2	C1	C3	122.759	S2	C1	C4	122.759
C3	C1	C4	114.482	H5	C3	H7	109.647
H5	C3	H8	109.647	H6	C4	H9	109.647
H6	C4	H10	109.647	H7	C3	H8	106.608
H9	C4	H10	106.608

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: M06-2X/cc-pVTZ

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	0.005
2	S	-0.159
3	C	-0.311
4	C	-0.311
5	H	0.139
6	H	0.139
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125

<r²>	114.330
(<r²>)^1/2	10.693

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)