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	hartrees
Energy at 0K	-515.180027
Energy at 298.15K	-515.185973
HF Energy	-514.603624
Nuclear repulsion energy	153.010895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3047	3.09
2	A₁	3120	2916	15.43
3	A₁	1553	1451	0.69
4	A₁	1452	1356	4.08
5	A₁	1364	1275	70.13
6	A₁	1058	988	0.07
7	A₁	732	684	0.31
8	A₁	383	358	0.17
9	A₂	3196	2986	0.00
10	A₂	1527	1426	0.00
11	A₂	953	890	0.00
12	A₂	101	94	0.00
13	B₁	3201	2991	19.21
14	B₁	1548	1447	19.31
15	B₁	1110	1037	0.23
16	B₁	450	420	2.25
17	B₁	170	159	0.74
18	B₂	3259	3045	8.13
19	B₂	3115	2911	3.04
20	B₂	1524	1424	4.32
21	B₂	1441	1346	15.54
22	B₂	1259	1177	7.55
23	B₂	967	903	0.76
24	B₂	398	372	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.251
S2	0.000	0.000	1.374
C3	0.000	1.264	-1.064
C4	0.000	-1.264	-1.064
H5	0.000	2.144	-0.431
H6	0.000	-2.144	-0.431
H7	0.876	1.286	-1.713
H8	-0.876	1.286	-1.713
H9	-0.876	-1.286	-1.713
H10	0.876	-1.286	-1.713

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6254	1.5029	1.5029	2.1518	2.1518	2.1355	2.1355	2.1355	2.1355
S2	1.6254		2.7466	2.7466	2.8030	2.8030	3.4578	3.4578	3.4578	3.4578
C3	1.5029	2.7466		2.5277	1.0846	3.4665	1.0909	1.0909	2.7733	2.7733
C4	1.5029	2.7466	2.5277		3.4665	1.0846	2.7733	2.7733	1.0909	1.0909
H5	2.1518	2.8030	1.0846	3.4665		4.2886	1.7748	1.7748	3.7656	3.7656
H6	2.1518	2.8030	3.4665	1.0846	4.2886		3.7656	3.7656	1.7748	1.7748
H7	2.1355	3.4578	1.0909	2.7733	1.7748	3.7656		1.7528	3.1125	2.5720
H8	2.1355	3.4578	1.0909	2.7733	1.7748	3.7656	1.7528		2.5720	3.1125
H9	2.1355	3.4578	2.7733	1.0909	3.7656	1.7748	3.1125	2.5720		1.7528
H10	2.1355	3.4578	2.7733	1.0909	3.7656	1.7748	2.5720	3.1125	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.509	C1	C3	H7	109.822
C1	C3	H8	109.822	C1	C4	H6	111.509
C1	C4	H9	109.822	C1	C4	H10	109.822
S2	C1	C3	122.759	S2	C1	C4	122.759
C3	C1	C4	114.483	H5	C3	H7	109.334
H5	C3	H8	109.334	H6	C4	H9	109.334
H6	C4	H10	109.334	H7	C3	H8	106.908
H9	C4	H10	106.908

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)