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	hartrees
Energy at 0K	-515.904858
Energy at 298.15K	-515.910714
HF Energy	-515.904858
Nuclear repulsion energy	153.378934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3045	1.98
2	A₁	3034	2916	16.34
3	A₁	1489	1432	0.25
4	A₁	1389	1335	6.30
5	A₁	1306	1255	144.85
6	A₁	1024	985	3.45
7	A₁	726	697	0.27
8	A₁	373	358	0.70
9	A₂	3080	2960	0.00
10	A₂	1456	1400	0.00
11	A₂	913	878	0.00
12	A₂	84	81	0.00
13	B₁	3087	2967	13.49
14	B₁	1480	1423	20.86
15	B₁	1069	1028	0.00
16	B₁	449	432	2.00
17	B₁	160	154	0.82
18	B₂	3167	3044	7.92
19	B₂	3026	2908	1.22
20	B₂	1449	1392	8.05
21	B₂	1382	1329	25.71
22	B₂	1233	1185	7.84
23	B₂	930	894	2.71
24	B₂	387	372	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.370
C3	0.000	1.260	-1.057
C4	0.000	-1.260	-1.057
H5	0.000	2.141	-0.421
H6	0.000	-2.141	-0.421
H7	0.875	1.284	-1.714
H8	-0.875	1.284	-1.714
H9	-0.875	-1.284	-1.714
H10	0.875	-1.284	-1.714

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6251	1.4934	1.4934	2.1475	2.1475	2.1315	2.1315	2.1315	2.1315
S2	1.6251		2.7341	2.7341	2.7911	2.7911	3.4532	3.4532	3.4532	3.4532
C3	1.4934	2.7341		2.5204	1.0864	3.4602	1.0950	1.0950	2.7700	2.7700
C4	1.4934	2.7341	2.5204		3.4602	1.0864	2.7700	2.7700	1.0950	1.0950
H5	2.1475	2.7911	1.0864	3.4602		4.2822	1.7813	1.7813	3.7645	3.7645
H6	2.1475	2.7911	3.4602	1.0864	4.2822		3.7645	3.7645	1.7813	1.7813
H7	2.1315	3.4532	1.0950	2.7700	1.7813	3.7645		1.7508	3.1084	2.5685
H8	2.1315	3.4532	1.0950	2.7700	1.7813	3.7645	1.7508		2.5685	3.1084
H9	2.1315	3.4532	2.7700	1.0950	3.7645	1.7813	3.1084	2.5685		1.7508
H10	2.1315	3.4532	2.7700	1.0950	3.7645	1.7813	2.5685	3.1084	1.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.728	C1	C3	H7	109.917
C1	C3	H8	109.917	C1	C4	H6	111.728
C1	C4	H9	109.917	C1	C4	H10	109.917
S2	C1	C3	122.449	S2	C1	C4	122.449
C3	C1	C4	115.102	H5	C3	H7	109.485
H5	C3	H8	109.485	H6	C4	H9	109.485
H6	C4	H10	109.485	H7	C3	H8	106.153
H9	C4	H10	106.153

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.018
2	S	-0.199
3	C	-0.238
4	C	-0.238
5	H	0.120
6	H	0.120
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104

<r²>	114.174
(<r²>)^1/2	10.685

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)