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	hartrees
Energy at 0K	-512.517595
Energy at 298.15K	-512.523574
HF Energy	-512.100577
Nuclear repulsion energy	151.725279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3023	2.18
2	A₁	3073	2913	9.95
3	A₁	1590	1507	3.79
4	A₁	1486	1409	2.14
5	A₁	1350	1280	70.47
6	A₁	1052	998	0.71
7	A₁	695	659	0.30
8	A₁	383	363	0.21
9	A₂	3128	2965	0.00
10	A₂	1570	1488	0.00
11	A₂	997	945	0.00
12	A₂	126	120	0.00
13	B₁	3134	2971	17.81
14	B₁	1589	1506	23.61
15	B₁	1145	1085	0.09
16	B₁	446	423	3.45
17	B₁	164	156	0.97
18	B₂	3187	3021	8.79
19	B₂	3068	2909	1.58
20	B₂	1568	1487	4.45
21	B₂	1470	1393	20.33
22	B₂	1212	1149	10.78
23	B₂	964	914	1.24
24	B₂	402	381	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.383
C3	0.000	1.281	-1.075
C4	0.000	-1.281	-1.075
H5	0.000	2.158	-0.425
H6	0.000	-2.158	-0.425
H7	0.887	1.303	-1.722
H8	-0.887	1.303	-1.722
H9	-0.887	-1.303	-1.722
H10	0.887	-1.303	-1.722

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6310	1.5244	1.5244	2.1655	2.1655	2.1575	2.1575	2.1575	2.1575
S2	1.6310		2.7713	2.7713	2.8153	2.8153	3.4815	3.4815	3.4815	3.4815
C3	1.5244	2.7713		2.5618	1.0917	3.5000	1.0978	1.0978	2.8075	2.8075
C4	1.5244	2.7713	2.5618		3.5000	1.0917	2.8075	2.8075	1.0978	1.0978
H5	2.1655	2.8153	1.0917	3.5000		4.3165	1.7884	1.7884	3.8011	3.8011
H6	2.1655	2.8153	3.5000	1.0917	4.3165		3.8011	3.8011	1.7884	1.7884
H7	2.1575	3.4815	1.0978	2.8075	1.7884	3.8011		1.7735	3.1525	2.6063
H8	2.1575	3.4815	1.0978	2.8075	1.7884	3.8011	1.7735		2.6063	3.1525
H9	2.1575	3.4815	2.8075	1.0978	3.8011	1.7884	3.1525	2.6063		1.7735
H10	2.1575	3.4815	2.8075	1.0978	3.8011	1.7884	2.6063	3.1525	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.643	C1	C3	H7	109.660
C1	C3	H8	109.660	C1	C4	H6	110.643
C1	C4	H9	109.660	C1	C4	H10	109.660
S2	C1	C3	122.833	S2	C1	C4	122.833
C3	C1	C4	114.335	H5	C3	H7	109.534
H5	C3	H8	109.534	H6	C4	H9	109.534
H6	C4	H10	109.534	H7	C3	H8	107.760
H9	C4	H10	107.760

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)