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	hartrees
Energy at 0K	-515.431321
Energy at 298.15K	-515.436938
HF Energy	-514.669942
Nuclear repulsion energy	152.425020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3154	2992
2	A₁	3027	2872
3	A₁	1492	1415
4	A₁	1398	1326
5	A₁	1304	1237
6	A₁	1019	967
7	A₁	702	666
8	A₁	366	347
9	A₂	3079	2921
10	A₂	1472	1397
11	A₂	921	874
12	A₂	50	47
13	B₁	3086	2927
14	B₁	1499	1422
15	B₁	1071	1016
16	B₁	427	405
17	B₁	86	81
18	B₂	3153	2991
19	B₂	3020	2864
20	B₂	1469	1393
21	B₂	1388	1317
22	B₂	1222	1159
23	B₂	932	884
24	B₂	373	353

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.380
C3	0.000	1.269	-1.068
C4	0.000	-1.269	-1.068
H5	0.000	2.150	-0.430
H6	0.000	-2.150	-0.430
H7	0.879	1.289	-1.720
H8	-0.879	1.289	-1.720
H9	-0.879	-1.289	-1.720
H10	0.879	-1.289	-1.720

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6353	1.5069	1.5069	2.1569	2.1569	2.1400	2.1400	2.1400	2.1400
S2	1.6353		2.7572	2.7572	2.8103	2.8103	3.4705	3.4705	3.4705	3.4705
C3	1.5069	2.7572		2.5380	1.0874	3.4778	1.0946	1.0946	2.7823	2.7823
C4	1.5069	2.7572	2.5380		3.4778	1.0874	2.7823	2.7823	1.0946	1.0946
H5	2.1569	2.8103	1.0874	3.4778		4.2995	1.7825	1.7825	3.7764	3.7764
H6	2.1569	2.8103	3.4778	1.0874	4.2995		3.7764	3.7764	1.7825	1.7825
H7	2.1400	3.4705	1.0946	2.7823	1.7825	3.7764		1.7578	3.1202	2.5779
H8	2.1400	3.4705	1.0946	2.7823	1.7825	3.7764	1.7578		2.5779	3.1202
H9	2.1400	3.4705	2.7823	1.0946	3.7764	1.7825	3.1202	2.5779		1.7578
H10	2.1400	3.4705	2.7823	1.0946	3.7764	1.7825	2.5779	3.1202	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.460	C1	C3	H7	109.672
C1	C3	H8	109.672	C1	C4	H6	111.460
C1	C4	H9	109.672	C1	C4	H10	109.672
S2	C1	C3	122.632	S2	C1	C4	122.632
C3	C1	C4	114.736	H5	C3	H7	109.552
H5	C3	H8	109.552	H6	C4	H9	109.552
H6	C4	H10	109.552	H7	C3	H8	106.821
H9	C4	H10	106.821

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)