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	hartrees
Energy at 0K	-516.174603
Energy at 298.15K	-516.180364
HF Energy	-516.174603
Nuclear repulsion energy	152.471267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3039	2.56
2	A₁	3018	2914	20.88
3	A₁	1496	1444	0.21
4	A₁	1404	1355	5.29
5	A₁	1286	1242	130.03
6	A₁	1014	979	7.41
7	A₁	706	682	0.44
8	A₁	377	364	0.57
9	A₂	3054	2949	0.00
10	A₂	1468	1417	0.00
11	A₂	924	892	0.00
12	A₂	48	46	0.00
13	B₁	3062	2956	20.03
14	B₁	1491	1440	23.78
15	B₁	1076	1039	0.33
16	B₁	447	431	2.28
17	B₁	149	144	1.10
18	B₂	3146	3037	10.72
19	B₂	3010	2906	1.94
20	B₂	1463	1412	7.87
21	B₂	1392	1344	20.71
22	B₂	1214	1172	10.90
23	B₂	931	898	3.10
24	B₂	389	376	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.259
S2	0.000	0.000	1.380
C3	0.000	1.268	-1.065
C4	0.000	-1.268	-1.065
H5	0.000	2.149	-0.429
H6	0.000	-2.149	-0.429
H7	0.877	1.295	-1.721
H8	-0.877	1.295	-1.721
H9	-0.877	-1.295	-1.721
H10	0.877	-1.295	-1.721

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6391	1.5020	1.5020	2.1555	2.1555	2.1407	2.1407	2.1407	2.1407
S2	1.6391		2.7539	2.7539	2.8088	2.8088	3.4730	3.4730	3.4730	3.4730
C3	1.5020	2.7539		2.5352	1.0868	3.4751	1.0955	1.0955	2.7866	2.7866
C4	1.5020	2.7539	2.5352		3.4751	1.0868	2.7866	2.7866	1.0955	1.0955
H5	2.1555	2.8088	1.0868	3.4751		4.2977	1.7799	1.7799	3.7811	3.7811
H6	2.1555	2.8088	3.4751	1.0868	4.2977		3.7811	3.7811	1.7799	1.7799
H7	2.1407	3.4730	1.0955	2.7866	1.7799	3.7811		1.7538	3.1275	2.5895
H8	2.1407	3.4730	1.0955	2.7866	1.7799	3.7811	1.7538		2.5895	3.1275
H9	2.1407	3.4730	2.7866	1.0955	3.7811	1.7799	3.1275	2.5895		1.7538
H10	2.1407	3.4730	2.7866	1.0955	3.7811	1.7799	2.5895	3.1275	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.739	C1	C3	H7	110.012
C1	C3	H8	110.012	C1	C4	H6	111.739
C1	C4	H9	110.012	C1	C4	H10	110.012
S2	C1	C3	122.443	S2	C1	C4	122.443
C3	C1	C4	115.115	H5	C3	H7	109.294
H5	C3	H8	109.294	H6	C4	H9	109.294
H6	C4	H10	109.294	H7	C3	H8	106.338
H9	C4	H10	106.338

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/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	-0.111
2	S	-0.104
3	C	-0.301
4	C	-0.301
5	H	0.148
6	H	0.148
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130

<r²>	115.637
(<r²>)^1/2	10.753

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)