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	hartrees
Energy at 0K	-514.471182
Energy at 298.15K	-514.476937
HF Energy	-514.471182
Nuclear repulsion energy	153.849171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	3055	0.28
2	A₁	2949	2917	9.01
3	A₁	1424	1409	2.30
4	A₁	1315	1300	16.86
5	A₁	1265	1251	138.20
6	A₁	987	977	0.75
7	A₁	726	718	0.14
8	A₁	364	360	0.53
9	A₂	3001	2968	0.00
10	A₂	1376	1361	0.00
11	A₂	866	856	0.00
12	A₂	80	79	0.00
13	B₁	3005	2973	3.70
14	B₁	1402	1386	25.93
15	B₁	1018	1007	0.17
16	B₁	435	430	2.82
17	B₁	159	158	1.67
18	B₂	3087	3053	3.54
19	B₂	2942	2910	0.21
20	B₂	1371	1356	14.98
21	B₂	1319	1305	47.16
22	B₂	1216	1203	1.48
23	B₂	891	881	2.38
24	B₂	378	374	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.260
S2	0.000	0.000	1.366
C3	0.000	1.248	-1.051
C4	0.000	-1.248	-1.051
H5	0.000	2.136	-0.410
H6	0.000	-2.136	-0.410
H7	0.879	1.274	-1.718
H8	-0.879	1.274	-1.718
H9	-0.879	-1.274	-1.718
H10	0.879	-1.274	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6258	1.4777	1.4777	2.1417	2.1417	2.1264	2.1264	2.1264	2.1264
S2	1.6258		2.7200	2.7200	2.7782	2.7782	3.4507	3.4507	3.4507	3.4507
C3	1.4777	2.7200		2.4965	1.0951	3.4448	1.1037	1.1037	2.7530	2.7530
C4	1.4777	2.7200	2.4965		3.4448	1.0951	2.7530	2.7530	1.1037	1.1037
H5	2.1417	2.7782	1.0951	3.4448		4.2728	1.7964	1.7964	3.7568	3.7568
H6	2.1417	2.7782	3.4448	1.0951	4.2728		3.7568	3.7568	1.7964	1.7964
H7	2.1264	3.4507	1.1037	2.7530	1.7964	3.7568		1.7571	3.0950	2.5479
H8	2.1264	3.4507	1.1037	2.7530	1.7964	3.7568	1.7571		2.5479	3.0950
H9	2.1264	3.4507	2.7530	1.1037	3.7568	1.7964	3.0950	2.5479		1.7571
H10	2.1264	3.4507	2.7530	1.1037	3.7568	1.7964	2.5479	3.0950	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.837	C1	C3	H7	110.080
C1	C3	H8	110.080	C1	C4	H6	111.837
C1	C4	H9	110.080	C1	C4	H10	110.080
S2	C1	C3	122.357	S2	C1	C4	122.357
C3	C1	C4	115.286	H5	C3	H7	109.572
H5	C3	H8	109.572	H6	C4	H9	109.572
H6	C4	H10	109.572	H7	C3	H8	105.504
H9	C4	H10	105.504

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: LSDA/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	-0.036
2	S	-0.160
3	C	-0.280
4	C	-0.280
5	H	0.131
6	H	0.131
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124

<r²>	113.509
(<r²>)^1/2	10.654

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)