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	hartrees
Energy at 0K	-514.401232
Energy at 298.15K	-514.406851
HF Energy	-514.401232
Nuclear repulsion energy	153.065281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	3062	0.39
2	A₁	2964	2919	11.40
3	A₁	1431	1409	1.23
4	A₁	1324	1304	27.90
5	A₁	1267	1248	141.66
6	A₁	986	971	0.75
7	A₁	723	712	0.35
8	A₁	369	363	0.26
9	A₂	3023	2977	0.00
10	A₂	1389	1368	0.00
11	A₂	865	852	0.00
12	A₂	25	25	0.00
13	B₁	3027	2982	4.64
14	B₁	1415	1394	35.17
15	B₁	1019	1004	0.01
16	B₁	439	433	4.20
17	B₁	145	143	1.93
18	B₂	3108	3061	3.63
19	B₂	2957	2912	0.78
20	B₂	1380	1360	18.66
21	B₂	1327	1307	49.03
22	B₂	1215	1197	1.72
23	B₂	891	878	1.15
24	B₂	380	374	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.374
C3	0.000	1.254	-1.057
C4	0.000	-1.254	-1.057
H5	0.000	2.147	-0.417
H6	0.000	-2.147	-0.417
H7	0.883	1.280	-1.725
H8	-0.883	1.280	-1.725
H9	-0.883	-1.280	-1.725
H10	0.883	-1.280	-1.725

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6349	1.4855	1.4855	2.1529	2.1529	2.1360	2.1360	2.1360	2.1360
S2	1.6349		2.7359	2.7359	2.7965	2.7965	3.4676	3.4676	3.4676	3.4676
C3	1.4855	2.7359		2.5074	1.0990	3.4605	1.1072	1.1072	2.7648	2.7648
C4	1.4855	2.7359	2.5074		3.4605	1.0990	2.7648	2.7648	1.1072	1.1072
H5	2.1529	2.7965	1.0990	3.4605		4.2943	1.8005	1.8005	3.7728	3.7728
H6	2.1529	2.7965	3.4605	1.0990	4.2943		3.7728	3.7728	1.8005	1.8005
H7	2.1360	3.4676	1.1072	2.7648	1.8005	3.7728		1.7654	3.1095	2.5597
H8	2.1360	3.4676	1.1072	2.7648	1.8005	3.7728	1.7654		2.5597	3.1095
H9	2.1360	3.4676	2.7648	1.1072	3.7728	1.8005	3.1095	2.5597		1.7654
H10	2.1360	3.4676	2.7648	1.1072	3.7728	1.8005	2.5597	3.1095	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.947	C1	C3	H7	110.090
C1	C3	H8	110.090	C1	C4	H6	111.947
C1	C4	H9	110.090	C1	C4	H10	110.090
S2	C1	C3	122.440	S2	C1	C4	122.440
C3	C1	C4	115.120	H5	C3	H7	109.392
H5	C3	H8	109.392	H6	C4	H9	109.392
H6	C4	H10	109.392	H7	C3	H8	105.737
H9	C4	H10	105.737

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: LSDA/6-31+G**

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	-0.107
2	S	-0.138
3	C	-0.508
4	C	-0.508
5	H	0.220
6	H	0.220
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205

<r²>	114.694
(<r²>)^1/2	10.710

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)