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	hartrees
Energy at 0K	-512.331629
Energy at 298.15K	-512.337612
HF Energy	-511.995063
Nuclear repulsion energy	150.284516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3042	1.31
2	A₁	3070	2930	11.25
3	A₁	1588	1516	5.97
4	A₁	1490	1422	3.00
5	A₁	1327	1267	57.94
6	A₁	1036	989	0.61
7	A₁	680	649	0.37
8	A₁	385	368	0.26
9	A₂	3121	2979	0.00
10	A₂	1569	1498	0.00
11	A₂	999	953	0.00
12	A₂	129	123	0.00
13	B₁	3127	2985	19.33
14	B₁	1588	1515	23.99
15	B₁	1141	1089	0.00
16	B₁	439	419	4.97
17	B₁	168	160	1.07
18	B₂	3186	3041	10.05
19	B₂	3065	2925	1.54
20	B₂	1568	1497	4.45
21	B₂	1476	1408	20.66
22	B₂	1232	1176	11.91
23	B₂	981	936	1.15
24	B₂	395	377	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
S2	0.000	0.000	1.408
C3	0.000	1.281	-1.088
C4	0.000	-1.281	-1.088
H5	0.000	2.156	-0.435
H6	0.000	-2.156	-0.435
H7	0.886	1.309	-1.736
H8	-0.886	1.309	-1.736
H9	-0.886	-1.309	-1.736
H10	0.886	-1.309	-1.736

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6851	1.5157	1.5157	2.1621	2.1621	2.1513	2.1513	2.1513	2.1513
S2	1.6851		2.8050	2.8050	2.8367	2.8367	3.5192	3.5192	3.5192	3.5192
C3	1.5157	2.8050		2.5616	1.0919	3.4985	1.0983	1.0983	2.8134	2.8134
C4	1.5157	2.8050	2.5616		3.4985	1.0919	2.8134	2.8134	1.0983	1.0983
H5	2.1621	2.8367	1.0919	3.4985		4.3126	1.7873	1.7873	3.8064	3.8064
H6	2.1621	2.8367	3.4985	1.0919	4.3126		3.8064	3.8064	1.7873	1.7873
H7	2.1513	3.5192	1.0983	2.8134	1.7873	3.8064		1.7721	3.1621	2.6190
H8	2.1513	3.5192	1.0983	2.8134	1.7873	3.8064	1.7721		2.6190	3.1621
H9	2.1513	3.5192	2.8134	1.0983	3.8064	1.7873	3.1621	2.6190		1.7721
H10	2.1513	3.5192	2.8134	1.0983	3.8064	1.7873	2.6190	3.1621	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.981	C1	C3	H7	109.741
C1	C3	H8	109.741	C1	C4	H6	110.981
C1	C4	H9	109.741	C1	C4	H10	109.741
S2	C1	C3	122.326	S2	C1	C4	122.326
C3	C1	C4	115.348	H5	C3	H7	109.379
H5	C3	H8	109.379	H6	C4	H9	109.379
H6	C4	H10	109.379	H7	C3	H8	107.551
H9	C4	H10	107.551

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)