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	hartrees
Energy at 0K	-516.070372
Energy at 298.15K	-516.076382
HF Energy	-516.070372
Nuclear repulsion energy	153.093065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3021	0.73
2	A₁	3059	2894	11.02
3	A₁	1508	1427	0.04
4	A₁	1410	1334	8.99
5	A₁	1318	1247	134.35
6	A₁	1037	982	4.77
7	A₁	726	687	0.47
8	A₁	385	365	0.36
9	A₂	3110	2943	0.00
10	A₂	1479	1399	0.00
11	A₂	925	875	0.00
12	A₂	124	117	0.00
13	B₁	3116	2949	10.80
14	B₁	1504	1423	25.60
15	B₁	1083	1024	0.59
16	B₁	451	427	2.10
17	B₁	196	185	1.19
18	B₂	3192	3020	6.35
19	B₂	3052	2888	0.85
20	B₂	1472	1392	9.21
21	B₂	1402	1326	23.75
22	B₂	1235	1168	8.13
23	B₂	948	897	1.36
24	B₂	391	370	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.252
S2	0.000	0.000	1.373
C3	0.000	1.263	-1.062
C4	0.000	-1.263	-1.062
H5	0.000	2.145	-0.429
H6	0.000	-2.145	-0.429
H7	0.878	1.280	-1.715
H8	-0.878	1.280	-1.715
H9	-0.878	-1.280	-1.715
H10	0.878	-1.280	-1.715

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6248	1.5004	1.5004	2.1524	2.1524	2.1332	2.1332	2.1332	2.1332
S2	1.6248		2.7432	2.7432	2.8015	2.8015	3.4563	3.4563	3.4563	3.4563
C3	1.5004	2.7432		2.5255	1.0862	3.4662	1.0940	1.0940	2.7683	2.7683
C4	1.5004	2.7432	2.5255		3.4662	1.0862	2.7683	2.7683	1.0940	1.0940
H5	2.1524	2.8015	1.0862	3.4662		4.2902	1.7812	1.7812	3.7627	3.7627
H6	2.1524	2.8015	3.4662	1.0862	4.2902		3.7627	3.7627	1.7812	1.7812
H7	2.1332	3.4563	1.0940	2.7683	1.7812	3.7627		1.7553	3.1044	2.5605
H8	2.1332	3.4563	1.0940	2.7683	1.7812	3.7627	1.7553		2.5605	3.1044
H9	2.1332	3.4563	2.7683	1.0940	3.7627	1.7812	3.1044	2.5605		1.7553
H10	2.1332	3.4563	2.7683	1.0940	3.7627	1.7812	2.5605	3.1044	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.636	C1	C3	H7	109.620
C1	C3	H8	109.620	C1	C4	H6	111.636
C1	C4	H9	109.620	C1	C4	H10	109.620
S2	C1	C3	122.692	S2	C1	C4	122.692
C3	C1	C4	114.616	H5	C3	H7	109.574
H5	C3	H8	109.574	H6	C4	H9	109.574
H6	C4	H10	109.574	H7	C3	H8	106.692
H9	C4	H10	106.692

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: M06-2X/TZVP

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	-0.136
2	S	-0.076
3	C	-0.366
4	C	-0.366
5	H	0.164
6	H	0.164
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154

<r²>	114.774
(<r²>)^1/2	10.713

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)