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	hartrees
Energy at 0K	-516.189708
Energy at 298.15K	-516.195562
HF Energy	-516.189708
Nuclear repulsion energy	152.808882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3037	2.71
2	A₁	3015	2914	20.80
3	A₁	1494	1444	0.10
4	A₁	1402	1355	2.92
5	A₁	1290	1247	134.35
6	A₁	1017	983	6.75
7	A₁	708	685	0.26
8	A₁	375	363	0.70
9	A₂	3049	2947	0.00
10	A₂	1467	1418	0.00
11	A₂	924	893	0.00
12	A₂	85	82	0.00
13	B₁	3056	2954	19.17
14	B₁	1490	1440	18.16
15	B₁	1077	1041	0.03
16	B₁	449	434	1.74
17	B₁	159	154	0.64
18	B₂	3141	3036	10.09
19	B₂	3006	2906	1.75
20	B₂	1460	1411	6.52
21	B₂	1390	1344	18.17
22	B₂	1214	1173	10.02
23	B₂	931	900	3.70
24	B₂	388	375	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.376
C3	0.000	1.266	-1.062
C4	0.000	-1.266	-1.062
H5	0.000	2.147	-0.428
H6	0.000	-2.147	-0.428
H7	0.875	1.292	-1.718
H8	-0.875	1.292	-1.718
H9	-0.875	-1.292	-1.718
H10	0.875	-1.292	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6315	1.5010	1.5010	2.1540	2.1540	2.1387	2.1387	2.1387	2.1387
S2	1.6315		2.7468	2.7468	2.8039	2.8039	3.4652	3.4652	3.4652	3.4652
C3	1.5010	2.7468		2.5323	1.0855	3.4717	1.0944	1.0944	2.7822	2.7822
C4	1.5010	2.7468	2.5323		3.4717	1.0855	2.7822	2.7822	1.0944	1.0944
H5	2.1540	2.8039	1.0855	3.4717		4.2942	1.7786	1.7786	3.7761	3.7761
H6	2.1540	2.8039	3.4717	1.0855	4.2942		3.7761	3.7761	1.7786	1.7786
H7	2.1387	3.4652	1.0944	2.7822	1.7786	3.7761		1.7506	3.1210	2.5838
H8	2.1387	3.4652	1.0944	2.7822	1.7786	3.7761	1.7506		2.5838	3.1210
H9	2.1387	3.4652	2.7822	1.0944	3.7761	1.7786	3.1210	2.5838		1.7506
H10	2.1387	3.4652	2.7822	1.0944	3.7761	1.7786	2.5838	3.1210	1.7506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.762	C1	C3	H7	109.997
C1	C3	H8	109.997	C1	C4	H6	111.762
C1	C4	H9	109.997	C1	C4	H10	109.997
S2	C1	C3	122.485	S2	C1	C4	122.485
C3	C1	C4	115.030	H5	C3	H7	109.350
H5	C3	H8	109.350	H6	C4	H9	109.350
H6	C4	H10	109.350	H7	C3	H8	106.227
H9	C4	H10	106.227

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.033
2	S	-0.183
3	C	-0.249
4	C	-0.249
5	H	0.119
6	H	0.119
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.102

<r²>	115.137
(<r²>)^1/2	10.730

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)