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	hartrees
Energy at 0K	-515.067042
Energy at 298.15K	-515.073035
HF Energy	-514.593857
Nuclear repulsion energy	153.219955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3026	3.21
2	A₁	3145	2905	18.00
3	A₁	1585	1464	0.01
4	A₁	1498	1384	7.10
5	A₁	1400	1293	122.01
6	A₁	1085	1002	2.99
7	A₁	749	691	0.78
8	A₁	393	363	0.57
9	A₂	3200	2955	0.00
10	A₂	1555	1437	0.00
11	A₂	980	906	0.00
12	A₂	97	89	0.00
13	B₁	3206	2962	21.94
14	B₁	1577	1456	23.36
15	B₁	1145	1058	0.03
16	B₁	467	431	1.71
17	B₁	167	154	0.51
18	B₂	3275	3025	8.29
19	B₂	3137	2898	2.43
20	B₂	1554	1436	6.08
21	B₂	1489	1375	17.22
22	B₂	1290	1192	6.55
23	B₂	994	918	0.29
24	B₂	409	377	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.370
C3	0.000	1.264	-1.061
C4	0.000	-1.264	-1.061
H5	0.000	2.146	-0.428
H6	0.000	-2.146	-0.428
H7	0.878	1.287	-1.711
H8	-0.878	1.287	-1.711
H9	-0.878	-1.287	-1.711
H10	0.878	-1.287	-1.711

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6176	1.5035	1.5035	2.1533	2.1533	2.1373	2.1373	2.1373	2.1373
S2	1.6176		2.7403	2.7403	2.7994	2.7994	3.4525	3.4525	3.4525	3.4525
C3	1.5035	2.7403		2.5287	1.0854	3.4684	1.0924	1.0924	2.7751	2.7751
C4	1.5035	2.7403	2.5287		3.4684	1.0854	2.7751	2.7751	1.0924	1.0924
H5	2.1533	2.7994	1.0854	3.4684		4.2916	1.7763	1.7763	3.7682	3.7682
H6	2.1533	2.7994	3.4684	1.0854	4.2916		3.7682	3.7682	1.7763	1.7763
H7	2.1373	3.4525	1.0924	2.7751	1.7763	3.7682		1.7554	3.1152	2.5735
H8	2.1373	3.4525	1.0924	2.7751	1.7763	3.7682	1.7554		2.5735	3.1152
H9	2.1373	3.4525	2.7751	1.0924	3.7682	1.7763	3.1152	2.5735		1.7554
H10	2.1373	3.4525	2.7751	1.0924	3.7682	1.7763	2.5735	3.1152	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.540	C1	C3	H7	109.829
C1	C3	H8	109.829	C1	C4	H6	111.540
C1	C4	H9	109.829	C1	C4	H10	109.829
S2	C1	C3	122.761	S2	C1	C4	122.761
C3	C1	C4	114.479	H5	C3	H7	109.301
H5	C3	H8	109.301	H6	C4	H9	109.301
H6	C4	H10	109.301	H7	C3	H8	106.927
H9	C4	H10	106.927

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CID/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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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)