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	hartrees
Energy at 0K	-516.115457
Energy at 298.15K	-516.121302
HF Energy	-516.115457
Nuclear repulsion energy	152.676384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3059	1.92
2	A₁	3044	2917	18.75
3	A₁	1475	1414	1.06
4	A₁	1375	1318	7.05
5	A₁	1303	1248	146.28
6	A₁	1022	980	2.58
7	A₁	728	698	0.36
8	A₁	377	361	0.79
9	A₂	3101	2971	0.00
10	A₂	1439	1379	0.00
11	A₂	900	862	0.00
12	A₂	75	71	0.00
13	B₁	3107	2978	13.65
14	B₁	1466	1404	19.63
15	B₁	1053	1009	0.20
16	B₁	453	434	2.17
17	B₁	163	156	0.64
18	B₂	3190	3057	7.72
19	B₂	3037	2910	1.47
20	B₂	1431	1372	8.51
21	B₂	1373	1316	26.25
22	B₂	1238	1186	4.97
23	B₂	929	890	2.38
24	B₂	390	374	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.375
C3	0.000	1.266	-1.060
C4	0.000	-1.266	-1.060
H5	0.000	2.149	-0.417
H6	0.000	-2.149	-0.417
H7	0.880	1.291	-1.721
H8	-0.880	1.291	-1.721
H9	-0.880	-1.291	-1.721
H10	0.880	-1.291	-1.721

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6361	1.4977	1.4977	2.1547	2.1547	2.1385	2.1385	2.1385	2.1385
S2	1.6361		2.7454	2.7454	2.7985	2.7985	3.4681	3.4681	3.4681	3.4681
C3	1.4977	2.7454		2.5325	1.0922	3.4753	1.1008	1.1008	2.7840	2.7840
C4	1.4977	2.7454	2.5325		3.4753	1.0922	2.7840	2.7840	1.1008	1.1008
H5	2.1547	2.7985	1.0922	3.4753		4.2979	1.7917	1.7917	3.7825	3.7825
H6	2.1547	2.7985	3.4753	1.0922	4.2979		3.7825	3.7825	1.7917	1.7917
H7	2.1385	3.4681	1.1008	2.7840	1.7917	3.7825		1.7610	3.1252	2.5819
H8	2.1385	3.4681	1.1008	2.7840	1.7917	3.7825	1.7610		2.5819	3.1252
H9	2.1385	3.4681	2.7840	1.1008	3.7825	1.7917	3.1252	2.5819		1.7610
H10	2.1385	3.4681	2.7840	1.1008	3.7825	1.7917	2.5819	3.1252	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.641	C1	C3	H7	109.829
C1	C3	H8	109.829	C1	C4	H6	111.641
C1	C4	H9	109.829	C1	C4	H10	109.829
S2	C1	C3	122.278	S2	C1	C4	122.278
C3	C1	C4	115.444	H5	C3	H7	109.578
H5	C3	H8	109.578	H6	C4	H9	109.578
H6	C4	H10	109.578	H7	C3	H8	106.240
H9	C4	H10	106.240

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.226
2	S	-0.177
3	C	0.324
4	C	0.324
5	H	-0.131
6	H	-0.131
7	H	0.004
8	H	0.004
9	H	0.004
10	H	0.004

<r²>	115.112
(<r²>)^1/2	10.729

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)