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	hartrees
Energy at 0K	-515.207796
Energy at 298.15K	-515.213670
HF Energy	-514.628607
Nuclear repulsion energy	151.762767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3060	2.21
2	A₁	3047	2922	19.29
3	A₁	1484	1423	0.13
4	A₁	1380	1324	3.67
5	A₁	1317	1263	84.88
6	A₁	1027	985	0.11
7	A₁	720	691	0.41
8	A₁	372	357	0.23
9	A₂	3118	2990	0.00
10	A₂	1453	1393	0.00
11	A₂	908	871	0.00
12	A₂	93	89	0.00
13	B₁	3123	2995	15.57
14	B₁	1478	1417	17.61
15	B₁	1058	1014	1.48
16	B₁	436	418	2.50
17	B₁	169	163	0.43
18	B₂	3190	3059	7.77
19	B₂	3042	2917	2.92
20	B₂	1447	1387	5.47
21	B₂	1375	1318	19.16
22	B₂	1233	1183	4.69
23	B₂	933	894	1.84
24	B₂	390	374	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.258
S2	0.000	0.000	1.385
C3	0.000	1.274	-1.070
C4	0.000	-1.274	-1.070
H5	0.000	2.162	-0.426
H6	0.000	-2.162	-0.426
H7	0.887	1.294	-1.729
H8	-0.887	1.294	-1.729
H9	-0.887	-1.294	-1.729
H10	0.887	-1.294	-1.729

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6428	1.5105	1.5105	2.1685	2.1685	2.1500	2.1500	2.1500	2.1500
S2	1.6428		2.7657	2.7657	2.8202	2.8202	3.4861	3.4861	3.4861	3.4861
C3	1.5105	2.7657		2.5472	1.0972	3.4954	1.1046	1.1046	2.7948	2.7948
C4	1.5105	2.7657	2.5472		3.4954	1.0972	2.7948	2.7948	1.1046	1.1046
H5	2.1685	2.8202	1.0972	3.4954		4.3239	1.7990	1.7990	3.7979	3.7979
H6	2.1685	2.8202	3.4954	1.0972	4.3239		3.7979	3.7979	1.7990	1.7990
H7	2.1500	3.4861	1.1046	2.7948	1.7990	3.7979		1.7734	3.1369	2.5874
H8	2.1500	3.4861	1.1046	2.7948	1.7990	3.7979	1.7734		2.5874	3.1369
H9	2.1500	3.4861	2.7948	1.1046	3.7979	1.7990	3.1369	2.5874		1.7734
H10	2.1500	3.4861	2.7948	1.1046	3.7979	1.7990	2.5874	3.1369	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.535	C1	C3	H7	109.625
C1	C3	H8	109.625	C1	C4	H6	111.535
C1	C4	H9	109.625	C1	C4	H10	109.625
S2	C1	C3	122.526	S2	C1	C4	122.526
C3	C1	C4	114.949	H5	C3	H7	109.577
H5	C3	H8	109.577	H6	C4	H9	109.577
H6	C4	H10	109.577	H7	C3	H8	106.784
H9	C4	H10	106.784

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/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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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)