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	hartrees
Energy at 0K	-516.023694
Energy at 298.15K	-516.029459
HF Energy	-516.023694
Nuclear repulsion energy	152.577897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3052	2.12
2	A₁	3042	2915	16.13
3	A₁	1500	1437	0.17
4	A₁	1400	1342	6.97
5	A₁	1304	1250	140.41
6	A₁	1021	978	3.64
7	A₁	719	689	0.55
8	A₁	375	359	0.64
9	A₂	3096	2967	0.00
10	A₂	1469	1408	0.00
11	A₂	915	877	0.00
12	A₂	58	56	0.00
13	B₁	3102	2973	16.36
14	B₁	1494	1432	24.05
15	B₁	1071	1026	0.32
16	B₁	448	429	2.12
17	B₁	148	142	1.20
18	B₂	3183	3050	8.37
19	B₂	3034	2908	1.51
20	B₂	1462	1401	6.36
21	B₂	1392	1334	22.93
22	B₂	1229	1178	10.71
23	B₂	930	892	1.37
24	B₂	389	373	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.257
S2	0.000	0.000	1.377
C3	0.000	1.267	-1.063
C4	0.000	-1.267	-1.063
H5	0.000	2.151	-0.426
H6	0.000	-2.151	-0.426
H7	0.878	1.293	-1.721
H8	-0.878	1.293	-1.721
H9	-0.878	-1.293	-1.721
H10	0.878	-1.293	-1.721

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6344	1.5018	1.5018	2.1579	2.1579	2.1422	2.1422	2.1422	2.1422
S2	1.6344		2.7499	2.7499	2.8074	2.8074	3.4709	3.4709	3.4709	3.4709
C3	1.5018	2.7499		2.5340	1.0897	3.4771	1.0979	1.0979	2.7857	2.7857
C4	1.5018	2.7499	2.5340		3.4771	1.0897	2.7857	2.7857	1.0979	1.0979
H5	2.1579	2.8074	1.0897	3.4771		4.3025	1.7846	1.7846	3.7834	3.7834
H6	2.1579	2.8074	3.4771	1.0897	4.3025		3.7834	3.7834	1.7846	1.7846
H7	2.1422	3.4709	1.0979	2.7857	1.7846	3.7834		1.7566	3.1268	2.5867
H8	2.1422	3.4709	1.0979	2.7857	1.7846	3.7834	1.7566		2.5867	3.1268
H9	2.1422	3.4709	2.7857	1.0979	3.7834	1.7846	3.1268	2.5867		1.7566
H10	2.1422	3.4709	2.7857	1.0979	3.7834	1.7846	2.5867	3.1268	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.764	C1	C3	H7	110.007
C1	C3	H8	110.007	C1	C4	H6	111.764
C1	C4	H9	110.007	C1	C4	H10	110.007
S2	C1	C3	122.471	S2	C1	C4	122.471
C3	C1	C4	115.057	H5	C3	H7	109.325
H5	C3	H8	109.325	H6	C4	H9	109.325
H6	C4	H10	109.325	H7	C3	H8	106.257
H9	C4	H10	106.257

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.045
2	S	-0.115
3	C	-0.403
4	C	-0.403
5	H	0.171
6	H	0.171
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156

<r²>	114.952
(<r²>)^1/2	10.722

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)