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	hartrees
Energy at 0K	-516.194798
Energy at 298.15K	-516.200614
HF Energy	-516.194798
Nuclear repulsion energy	152.742571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3043	3.67
2	A₁	3011	2916	21.52
3	A₁	1500	1453	0.12
4	A₁	1400	1355	2.39
5	A₁	1293	1252	133.11
6	A₁	1017	984	6.27
7	A₁	707	684	0.28
8	A₁	357	346	0.57
9	A₂	3050	2953	0.00
10	A₂	1474	1428	0.00
11	A₂	915	886	0.00
12	A₂	91	89	0.00
13	B₁	3057	2960	21.27
14	B₁	1497	1449	17.04
15	B₁	1071	1037	0.14
16	B₁	438	424	1.67
17	B₁	157	152	0.67
18	B₂	3141	3041	12.15
19	B₂	3003	2908	2.05
20	B₂	1467	1420	4.64
21	B₂	1388	1344	16.70
22	B₂	1215	1177	10.59
23	B₂	925	895	4.06
24	B₂	376	364	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.253
S2	0.000	0.000	1.376
C3	0.000	1.267	-1.064
C4	0.000	-1.267	-1.064
H5	0.000	2.148	-0.427
H6	0.000	-2.148	-0.427
H7	0.878	1.288	-1.719
H8	-0.878	1.288	-1.719
H9	-0.878	-1.288	-1.719
H10	0.878	-1.288	-1.719

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6289	1.5045	1.5045	2.1549	2.1549	2.1397	2.1397	2.1397	2.1397
S2	1.6289		2.7498	2.7498	2.8047	2.8047	3.4652	3.4652	3.4652	3.4652
C3	1.5045	2.7498		2.5333	1.0873	3.4734	1.0953	1.0953	2.7790	2.7790
C4	1.5045	2.7498	2.5333		3.4734	1.0873	2.7790	2.7790	1.0953	1.0953
H5	2.1549	2.8047	1.0873	3.4734		4.2956	1.7829	1.7829	3.7736	3.7736
H6	2.1549	2.8047	3.4734	1.0873	4.2956		3.7736	3.7736	1.7829	1.7829
H7	2.1397	3.4652	1.0953	2.7790	1.7829	3.7736		1.7563	3.1170	2.5751
H8	2.1397	3.4652	1.0953	2.7790	1.7829	3.7736	1.7563		2.5751	3.1170
H9	2.1397	3.4652	2.7790	1.0953	3.7736	1.7829	3.1170	2.5751		1.7563
H10	2.1397	3.4652	2.7790	1.0953	3.7736	1.7829	2.5751	3.1170	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.480	C1	C3	H7	109.778
C1	C3	H8	109.778	C1	C4	H6	111.480
C1	C4	H9	109.778	C1	C4	H10	109.778
S2	C1	C3	122.656	S2	C1	C4	122.656
C3	C1	C4	114.689	H5	C3	H7	109.543
H5	C3	H8	109.543	H6	C4	H9	109.543
H6	C4	H10	109.543	H7	C3	H8	106.594
H9	C4	H10	106.594

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: TPSSh/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	0.007
2	S	-0.199
3	C	-0.164
4	C	-0.164
5	H	0.098
6	H	0.098
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081

<r²>	114.989
(<r²>)^1/2	10.723

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)