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	hartrees
Energy at 0K	-515.516368
Energy at 298.15K	-515.522038
HF Energy	-514.670278
Nuclear repulsion energy	152.939740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3158	3041
2	A₁	3045	2932
3	A₁	1502	1446
4	A₁	1400	1348
5	A₁	1310	1261
6	A₁	1021	984
7	A₁	707	680
8	A₁	370	357
9	A₂	3086	2971
10	A₂	1482	1427
11	A₂	919	885
12	A₂	66	63
13	B₁	3093	2978
14	B₁	1510	1454
15	B₁	1072	1032
16	B₁	434	417
17	B₁	90	87
18	B₂	3157	3040
19	B₂	3037	2924
20	B₂	1479	1424
21	B₂	1391	1339
22	B₂	1227	1181
23	B₂	933	899
24	B₂	375	361

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.377
C3	0.000	1.263	-1.065
C4	0.000	-1.263	-1.065
H5	0.000	2.141	-0.429
H6	0.000	-2.141	-0.429
H7	0.876	1.282	-1.715
H8	-0.876	1.282	-1.715
H9	-0.876	-1.282	-1.715
H10	0.876	-1.282	-1.715

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6326	1.4995	1.4995	2.1482	2.1482	2.1307	2.1307	2.1307	2.1307
S2	1.6326		2.7486	2.7486	2.8011	2.8011	3.4595	3.4595	3.4595	3.4595
C3	1.4995	2.7486		2.5254	1.0841	3.4626	1.0911	1.0911	2.7689	2.7689
C4	1.4995	2.7486	2.5254		3.4626	1.0841	2.7689	2.7689	1.0911	1.0911
H5	2.1482	2.8011	1.0841	3.4626		4.2823	1.7769	1.7769	3.7602	3.7602
H6	2.1482	2.8011	3.4626	1.0841	4.2823		3.7602	3.7602	1.7769	1.7769
H7	2.1307	3.4595	1.0911	2.7689	1.7769	3.7602		1.7525	3.1061	2.5645
H8	2.1307	3.4595	1.0911	2.7689	1.7769	3.7602	1.7525		2.5645	3.1061
H9	2.1307	3.4595	2.7689	1.0911	3.7602	1.7769	3.1061	2.5645		1.7525
H10	2.1307	3.4595	2.7689	1.0911	3.7602	1.7769	2.5645	3.1061	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.484	C1	C3	H7	109.658
C1	C3	H8	109.658	C1	C4	H6	111.484
C1	C4	H9	109.658	C1	C4	H10	109.658
S2	C1	C3	122.641	S2	C1	C4	122.641
C3	C1	C4	114.718	H5	C3	H7	109.543
H5	C3	H8	109.543	H6	C4	H9	109.543
H6	C4	H10	109.543	H7	C3	H8	106.843
H9	C4	H10	106.843

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP4=FULL/cc-pVTZ

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: MP4=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)