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	hartrees
Energy at 0K	-515.391418
Energy at 298.15K	-515.397331
HF Energy	-514.670466
Nuclear repulsion energy	153.130222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	2972	3.15
2	A₁	3055	2852	19.66
3	A₁	1520	1419	0.01
4	A₁	1421	1327	3.34
5	A₁	1351	1262	102.86
6	A₁	1046	976	0.97
7	A₁	727	679	0.00
8	A₁	373	348	0.45
9	A₂	3109	2903	0.00
10	A₂	1492	1393	0.00
11	A₂	941	879	0.00
12	A₂	93	87	0.00
13	B₁	3115	2908	19.15
14	B₁	1513	1413	17.80
15	B₁	1095	1022	0.50
16	B₁	446	417	1.84
17	B₁	167	156	0.38
18	B₂	3181	2970	8.30
19	B₂	3049	2847	2.79
20	B₂	1485	1387	5.54
21	B₂	1415	1321	16.04
22	B₂	1242	1160	5.84
23	B₂	952	889	1.47
24	B₂	390	364	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.371
C3	0.000	1.265	-1.062
C4	0.000	-1.265	-1.062
H5	0.000	2.146	-0.429
H6	0.000	-2.146	-0.429
H7	0.877	1.285	-1.713
H8	-0.877	1.285	-1.713
H9	-0.877	-1.285	-1.713
H10	0.877	-1.285	-1.713

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6198	1.5040	1.5040	2.1538	2.1538	2.1365	2.1365	2.1365	2.1365
S2	1.6198		2.7425	2.7425	2.8011	2.8011	3.4544	3.4544	3.4544	3.4544
C3	1.5040	2.7425		2.5301	1.0852	3.4696	1.0925	1.0925	2.7738	2.7738
C4	1.5040	2.7425	2.5301		3.4696	1.0852	2.7738	2.7738	1.0925	1.0925
H5	2.1538	2.8011	1.0852	3.4696		4.2924	1.7780	1.7780	3.7670	3.7670
H6	2.1538	2.8011	3.4696	1.0852	4.2924		3.7670	3.7670	1.7780	1.7780
H7	2.1365	3.4544	1.0925	2.7738	1.7780	3.7670		1.7542	3.1110	2.5693
H8	2.1365	3.4544	1.0925	2.7738	1.7780	3.7670	1.7542		2.5693	3.1110
H9	2.1365	3.4544	2.7738	1.0925	3.7670	1.7780	3.1110	2.5693		1.7542
H10	2.1365	3.4544	2.7738	1.0925	3.7670	1.7780	2.5693	3.1110	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.547	C1	C3	H7	109.722
C1	C3	H8	109.722	C1	C4	H6	111.547
C1	C4	H9	109.722	C1	C4	H10	109.722
S2	C1	C3	122.744	S2	C1	C4	122.744
C3	C1	C4	114.511	H5	C3	H7	109.466
H5	C3	H8	109.466	H6	C4	H9	109.466
H6	C4	H10	109.466	H7	C3	H8	106.801
H9	C4	H10	106.801

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)