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	hartrees
Energy at 0K	-515.403731
Energy at 298.15K	-515.409670
HF Energy	-514.672008
Nuclear repulsion energy	153.102478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3041	2.74
2	A₁	3051	2919	19.72
3	A₁	1523	1458	0.00
4	A₁	1426	1365	2.54
5	A₁	1350	1292	108.67
6	A₁	1047	1002	1.40
7	A₁	726	695	0.00
8	A₁	373	357	0.47
9	A₂	3105	2971	0.00
10	A₂	1495	1430	0.00
11	A₂	944	904	0.00
12	A₂	104	99	0.00
13	B₁	3110	2976	15.92
14	B₁	1517	1451	17.04
15	B₁	1097	1050	1.03
16	B₁	445	426	1.96
17	B₁	172	165	0.29
18	B₂	3176	3039	7.53
19	B₂	3045	2914	2.47
20	B₂	1489	1425	6.09
21	B₂	1418	1357	15.53
22	B₂	1243	1190	4.77
23	B₂	954	913	1.54
24	B₂	388	372	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.249
S2	0.000	0.000	1.371
C3	0.000	1.265	-1.062
C4	0.000	-1.265	-1.062
H5	0.000	2.146	-0.427
H6	0.000	-2.146	-0.427
H7	0.878	1.284	-1.713
H8	-0.878	1.284	-1.713
H9	-0.878	-1.284	-1.713
H10	0.878	-1.284	-1.713

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6208	1.5038	1.5038	2.1538	2.1538	2.1360	2.1360	2.1360	2.1360
S2	1.6208		2.7426	2.7426	2.8002	2.8002	3.4545	3.4545	3.4545	3.4545
C3	1.5038	2.7426		2.5308	1.0859	3.4704	1.0932	1.0932	2.7742	2.7742
C4	1.5038	2.7426	2.5308		3.4704	1.0859	2.7742	2.7742	1.0932	1.0932
H5	2.1538	2.8002	1.0859	3.4704		4.2929	1.7798	1.7798	3.7676	3.7676
H6	2.1538	2.8002	3.4704	1.0859	4.2929		3.7676	3.7676	1.7798	1.7798
H7	2.1360	3.4545	1.0932	2.7742	1.7798	3.7676		1.7558	3.1115	2.5688
H8	2.1360	3.4545	1.0932	2.7742	1.7798	3.7676	1.7558		2.5688	3.1115
H9	2.1360	3.4545	2.7742	1.0932	3.7676	1.7798	3.1115	2.5688		1.7558
H10	2.1360	3.4545	2.7742	1.0932	3.7676	1.7798	2.5688	3.1115	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.522	C1	C3	H7	109.658
C1	C3	H8	109.658	C1	C4	H6	111.522
C1	C4	H9	109.658	C1	C4	H10	109.658
S2	C1	C3	122.701	S2	C1	C4	122.701
C3	C1	C4	114.598	H5	C3	H7	109.521
H5	C3	H8	109.521	H6	C4	H9	109.521
H6	C4	H10	109.521	H7	C3	H8	106.848
H9	C4	H10	106.848

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCD/aug-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: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)