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	hartrees
Energy at 0K	-509.059234
Energy at 298.15K	-509.064959
HF Energy	-508.841600
Nuclear repulsion energy	149.814420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3547	3153	0.86
2	A₁	3355	2982	1.57
3	A₁	1730	1538	1.30
4	A₁	1604	1426	0.79
5	A₁	1465	1302	19.46
6	A₁	1106	983	1.84
7	A₁	745	662	1.22
8	A₁	367	327	0.02
9	A₂	3524	3133	0.00
10	A₂	1720	1529	0.00
11	A₂	1052	935	0.00
12	A₂	133	118	0.00
13	B₁	3525	3134	4.09
14	B₁	1725	1534	4.06
15	B₁	1192	1059	0.74
16	B₁	420	374	0.90
17	B₁	162	144	0.29
18	B₂	3546	3152	2.67
19	B₂	3354	2982	1.41
20	B₂	1723	1531	0.09
21	B₂	1593	1416	0.00
22	B₂	1305	1160	24.61
23	B₂	1048	932	0.17
24	B₂	388	345	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.231
S2	0.000	0.000	1.402
C3	0.000	1.297	-1.094
C4	0.000	-1.297	-1.094
H5	0.000	2.200	-0.460
H6	0.000	-2.200	-0.460
H7	0.891	1.326	-1.747
H8	-0.891	1.326	-1.747
H9	-0.891	-1.326	-1.747
H10	0.891	-1.326	-1.747

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6323	1.5579	1.5579	2.2121	2.2121	2.2032	2.2032	2.2032	2.2032
S2	1.6323		2.8125	2.8125	2.8822	2.8822	3.5313	3.5313	3.5313	3.5313
C3	1.5579	2.8125		2.5935	1.1037	3.5539	1.1055	1.1055	2.8464	2.8464
C4	1.5579	2.8125	2.5935		3.5539	1.1037	2.8464	2.8464	1.1055	1.1055
H5	2.2121	2.8822	1.1037	3.5539		4.4004	1.7931	1.7931	3.8585	3.8585
H6	2.2121	2.8822	3.5539	1.1037	4.4004		3.8585	3.8585	1.7931	1.7931
H7	2.2032	3.5313	1.1055	2.8464	1.7931	3.8585		1.7827	3.1961	2.6527
H8	2.2032	3.5313	1.1055	2.8464	1.7931	3.8585	1.7827		2.6527	3.1961
H9	2.2032	3.5313	2.8464	1.1055	3.8585	1.7931	3.1961	2.6527		1.7827
H10	2.2032	3.5313	2.8464	1.1055	3.8585	1.7931	2.6527	3.1961	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.286	C1	C3	H7	110.476
C1	C3	H8	110.476	C1	C4	H6	111.286
C1	C4	H9	110.476	C1	C4	H10	110.476
S2	C1	C3	123.658	S2	C1	C4	123.658
C3	C1	C4	112.685	H5	C3	H7	108.512
H5	C3	H8	108.512	H6	C4	H9	108.512
H6	C4	H10	108.512	H7	C3	H8	107.465
H9	C4	H10	107.465

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)