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	hartrees
Energy at 0K	-509.923615
Energy at 298.15K	-509.929202
HF Energy	-509.923615
Nuclear repulsion energy	150.111326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3417	3122	0.00
2	A₁	3223	2944	0.34
3	A₁	1639	1497	2.18
4	A₁	1508	1378	0.05
5	A₁	1417	1294	67.88
6	A₁	1057	966	0.24
7	A₁	727	664	0.17
8	A₁	361	329	0.13
9	A₂	3369	3078	0.00
10	A₂	1621	1481	0.00
11	A₂	982	898	0.00
12	A₂	116	106	0.00
13	B₁	3371	3079	0.97
14	B₁	1629	1489	10.79
15	B₁	1119	1022	4.62
16	B₁	419	383	2.10
17	B₁	158	144	0.74
18	B₂	3416	3120	2.54
19	B₂	3220	2942	0.00
20	B₂	1623	1483	0.34
21	B₂	1494	1365	3.96
22	B₂	1237	1130	33.08
23	B₂	978	894	0.95
24	B₂	377	345	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.228
S2	0.000	0.000	1.401
C3	0.000	1.287	-1.093
C4	0.000	-1.287	-1.093
H5	0.000	2.196	-0.463
H6	0.000	-2.196	-0.463
H7	0.892	1.310	-1.752
H8	-0.892	1.310	-1.752
H9	-0.892	-1.310	-1.752
H10	0.892	-1.310	-1.752

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6296	1.5511	1.5511	2.2082	2.2082	2.1991	2.1991	2.1991	2.1991
S2	1.6296		2.8072	2.8072	2.8804	2.8804	3.5298	3.5298	3.5298	3.5298
C3	1.5511	2.8072		2.5749	1.1055	3.5397	1.1097	1.1097	2.8246	2.8246
C4	1.5511	2.8072	2.5749		3.5397	1.1055	2.8246	2.8246	1.1097	1.1097
H5	2.2082	2.8804	1.1055	3.5397		4.3914	1.8008	1.8008	3.8406	3.8406
H6	2.2082	2.8804	3.5397	1.1055	4.3914		3.8406	3.8406	1.8008	1.8008
H7	2.1991	3.5298	1.1097	2.8246	1.8008	3.8406		1.7849	3.1706	2.6204
H8	2.1991	3.5298	1.1097	2.8246	1.8008	3.8406	1.7849		2.6204	3.1706
H9	2.1991	3.5298	2.8246	1.1097	3.8406	1.8008	3.1706	2.6204		1.7849
H10	2.1991	3.5298	2.8246	1.1097	3.8406	1.8008	2.6204	3.1706	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.344	C1	C3	H7	110.384
C1	C3	H8	110.384	C1	C4	H6	111.344
C1	C4	H9	110.384	C1	C4	H10	110.384
S2	C1	C3	123.898	S2	C1	C4	123.898
C3	C1	C4	112.205	H5	C3	H7	108.770
H5	C3	H8	108.770	H6	C4	H9	108.770
H6	C4	H10	108.770	H7	C3	H8	107.070
H9	C4	H10	107.070

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.094
2	S	0.070
3	C	-0.243
4	C	-0.243
5	H	0.085
6	H	0.085
7	H	0.085
8	H	0.085
9	H	0.085
10	H	0.085

<r²>	116.525
(<r²>)^1/2	10.795

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)