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	hartrees
Energy at 0K	-515.153555
Energy at 298.15K	-515.159491
HF Energy	-514.603559
Nuclear repulsion energy	152.831932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3050	3.16
2	A₁	3118	2920	15.62
3	A₁	1551	1452	0.70
4	A₁	1449	1357	3.84
5	A₁	1361	1275	69.71
6	A₁	1056	989	0.08
7	A₁	730	684	0.29
8	A₁	382	358	0.17
9	A₂	3191	2989	0.00
10	A₂	1524	1427	0.00
11	A₂	951	891	0.00
12	A₂	100	94	0.00
13	B₁	3197	2994	19.66
14	B₁	1546	1448	19.02
15	B₁	1109	1038	0.26
16	B₁	447	419	2.21
17	B₁	169	158	0.72
18	B₂	3255	3049	8.33
19	B₂	3112	2915	3.09
20	B₂	1523	1426	4.12
21	B₂	1439	1347	15.11
22	B₂	1257	1177	7.70
23	B₂	965	904	0.78
24	B₂	397	372	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.251
S2	0.000	0.000	1.376
C3	0.000	1.265	-1.066
C4	0.000	-1.265	-1.066
H5	0.000	2.146	-0.431
H6	0.000	-2.146	-0.431
H7	0.877	1.287	-1.715
H8	-0.877	1.287	-1.715
H9	-0.877	-1.287	-1.715
H10	0.877	-1.287	-1.715

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6273	1.5048	1.5048	2.1540	2.1540	2.1379	2.1379	2.1379	2.1379
S2	1.6273		2.7500	2.7500	2.8060	2.8060	3.4617	3.4617	3.4617	3.4617
C3	1.5048	2.7500		2.5307	1.0857	3.4703	1.0920	1.0920	2.7764	2.7764
C4	1.5048	2.7500	2.5307		3.4703	1.0857	2.7764	2.7764	1.0920	1.0920
H5	2.1540	2.8060	1.0857	3.4703		4.2929	1.7767	1.7767	3.7696	3.7696
H6	2.1540	2.8060	3.4703	1.0857	4.2929		3.7696	3.7696	1.7767	1.7767
H7	2.1379	3.4617	1.0920	2.7764	1.7767	3.7696		1.7549	3.1158	2.5747
H8	2.1379	3.4617	1.0920	2.7764	1.7767	3.7696	1.7549		2.5747	3.1158
H9	2.1379	3.4617	2.7764	1.0920	3.7696	1.7767	3.1158	2.5747		1.7549
H10	2.1379	3.4617	2.7764	1.0920	3.7696	1.7767	2.5747	3.1158	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.483	C1	C3	H7	109.811
C1	C3	H8	109.811	C1	C4	H6	111.483
C1	C4	H9	109.811	C1	C4	H10	109.811
S2	C1	C3	122.765	S2	C1	C4	122.765
C3	C1	C4	114.471	H5	C3	H7	109.347
H5	C3	H8	109.347	H6	C4	H9	109.347
H6	C4	H10	109.347	H7	C3	H8	106.931
H9	C4	H10	106.931

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

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

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: MP2/6-31G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)