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	hartrees
Energy at 0K	-515.172369
Energy at 298.15K	-515.178267
HF Energy	-514.592729
Nuclear repulsion energy	151.875855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3173	3044
2	A₁	3042	2918
3	A₁	1536	1474
4	A₁	1446	1387
5	A₁	1330	1276
6	A₁	1036	994
7	A₁	711	682
8	A₁	377	362
9	A₂	3098	2972
10	A₂	1511	1449
11	A₂	951	912
12	A₂	105	101
13	B₁	3104	2977
14	B₁	1530	1467
15	B₁	1102	1057
16	B₁	441	423
17	B₁	169	162
18	B₂	3171	3042
19	B₂	3037	2913
20	B₂	1509	1448
21	B₂	1436	1377
22	B₂	1247	1196
23	B₂	961	922
24	B₂	392	376

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.385
C3	0.000	1.272	-1.071
C4	0.000	-1.272	-1.071
H5	0.000	2.158	-0.429
H6	0.000	-2.158	-0.429
H7	0.885	1.297	-1.726
H8	-0.885	1.297	-1.726
H9	-0.885	-1.297	-1.726
H10	0.885	-1.297	-1.726

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6406	1.5112	1.5112	2.1646	2.1646	2.1505	2.1505	2.1505	2.1505
S2	1.6406		2.7661	2.7661	2.8189	2.8189	3.4842	3.4842	3.4842	3.4842
C3	1.5112	2.7661		2.5446	1.0937	3.4896	1.1007	1.1007	2.7948	2.7948
C4	1.5112	2.7661	2.5446		3.4896	1.0937	2.7948	2.7948	1.1007	1.1007
H5	2.1646	2.8189	1.0937	3.4896		4.3153	1.7902	1.7902	3.7943	3.7943
H6	2.1646	2.8189	3.4896	1.0937	4.3153		3.7943	3.7943	1.7902	1.7902
H7	2.1505	3.4842	1.1007	2.7948	1.7902	3.7943		1.7692	3.1395	2.5934
H8	2.1505	3.4842	1.1007	2.7948	1.7902	3.7943	1.7692		2.5934	3.1395
H9	2.1505	3.4842	2.7948	1.1007	3.7943	1.7902	3.1395	2.5934		1.7692
H10	2.1505	3.4842	2.7948	1.1007	3.7943	1.7902	2.5934	3.1395	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.391	C1	C3	H7	109.849
C1	C3	H8	109.849	C1	C4	H6	111.391
C1	C4	H9	109.849	C1	C4	H10	109.849
S2	C1	C3	122.657	S2	C1	C4	122.657
C3	C1	C4	114.685	H5	C3	H7	109.338
H5	C3	H8	109.338	H6	C4	H9	109.338
H6	C4	H10	109.338	H7	C3	H8	106.971
H9	C4	H10	106.971

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD(T)/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: QCISD(T)/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)