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	hartrees
Energy at 0K	-516.134831
Energy at 298.15K	-516.140637
HF Energy	-516.134831
Nuclear repulsion energy	152.497079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3049	3.85
2	A₁	3020	2914	20.46
3	A₁	1501	1449	0.01
4	A₁	1399	1350	1.29
5	A₁	1295	1250	135.14
6	A₁	1020	984	6.00
7	A₁	707	683	0.39
8	A₁	358	345	0.52
9	A₂	3066	2959	0.00
10	A₂	1475	1424	0.00
11	A₂	912	880	0.00
12	A₂	90	87	0.00
13	B₁	3072	2965	20.23
14	B₁	1499	1447	16.13
15	B₁	1071	1033	0.00
16	B₁	440	424	1.23
17	B₁	160	155	0.75
18	B₂	3157	3047	11.23
19	B₂	3013	2907	2.47
20	B₂	1467	1416	3.23
21	B₂	1387	1338	11.87
22	B₂	1216	1173	12.06
23	B₂	924	892	3.02
24	B₂	376	363	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.251
S2	0.000	0.000	1.378
C3	0.000	1.270	-1.066
C4	0.000	-1.270	-1.066
H5	0.000	2.154	-0.429
H6	0.000	-2.154	-0.429
H7	0.879	1.291	-1.722
H8	-0.879	1.291	-1.722
H9	-0.879	-1.291	-1.722
H10	0.879	-1.291	-1.722

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6290	1.5086	1.5086	2.1617	2.1617	2.1456	2.1456	2.1456	2.1456
S2	1.6290		2.7536	2.7536	2.8115	2.8115	3.4712	3.4712	3.4712	3.4712
C3	1.5086	2.7536		2.5399	1.0899	3.4831	1.0977	1.0977	2.7862	2.7862
C4	1.5086	2.7536	2.5399		3.4831	1.0899	2.7862	2.7862	1.0977	1.0977
H5	2.1617	2.8115	1.0899	3.4831		4.3089	1.7866	1.7866	3.7839	3.7839
H6	2.1617	2.8115	3.4831	1.0899	4.3089		3.7839	3.7839	1.7866	1.7866
H7	2.1456	3.4712	1.0977	2.7862	1.7866	3.7839		1.7589	3.1242	2.5821
H8	2.1456	3.4712	1.0977	2.7862	1.7866	3.7839	1.7589		2.5821	3.1242
H9	2.1456	3.4712	2.7862	1.0977	3.7839	1.7866	3.1242	2.5821		1.7589
H10	2.1456	3.4712	2.7862	1.0977	3.7839	1.7866	2.5821	3.1242	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.579	C1	C3	H7	109.817
C1	C3	H8	109.817	C1	C4	H6	111.579
C1	C4	H9	109.817	C1	C4	H10	109.817
S2	C1	C3	122.667	S2	C1	C4	122.667
C3	C1	C4	114.667	H5	C3	H7	109.506
H5	C3	H8	109.506	H6	C4	H9	109.506
H6	C4	H10	109.506	H7	C3	H8	106.484
H9	C4	H10	106.484

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)