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	hartrees
Energy at 0K	-513.401554
Energy at 298.15K	-513.407763
HF Energy	-513.401554
Nuclear repulsion energy	151.453715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3088	0.00
2	A₁	3087	2960	4.53
3	A₁	1559	1494	2.46
4	A₁	1468	1407	9.54
5	A₁	1309	1255	127.67
6	A₁	1036	993	10.78
7	A₁	696	667	2.35
8	A₁	393	376	0.64
9	A₂	3129	3000	0.00
10	A₂	1542	1478	0.00
11	A₂	981	940	0.00
12	A₂	202	194	0.00
13	B₁	3137	3007	7.38
14	B₁	1565	1501	33.83
15	B₁	1124	1077	1.05
16	B₁	455	436	3.81
17	B₁	236	227	1.99
18	B₂	3219	3087	5.30
19	B₂	3080	2953	0.00
20	B₂	1531	1467	9.03
21	B₂	1452	1392	32.32
22	B₂	1245	1193	15.17
23	B₂	980	940	1.05
24	B₂	386	371	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.268
S2	0.000	0.000	1.395
C3	0.000	1.270	-1.078
C4	0.000	-1.270	-1.078
H5	0.000	2.150	-0.436
H6	0.000	-2.150	-0.436
H7	0.884	1.289	-1.729
H8	-0.884	1.289	-1.729
H9	-0.884	-1.289	-1.729
H10	0.884	-1.289	-1.729

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6636	1.5058	1.5058	2.1568	2.1568	2.1393	2.1393	2.1393	2.1393
S2	1.6636		2.7800	2.7800	2.8243	2.8243	3.4937	3.4937	3.4937	3.4937
C3	1.5058	2.7800		2.5394	1.0898	3.4797	1.0981	1.0981	2.7840	2.7840
C4	1.5058	2.7800	2.5394		3.4797	1.0898	2.7840	2.7840	1.0981	1.0981
H5	2.1568	2.8243	1.0898	3.4797		4.3006	1.7880	1.7880	3.7790	3.7790
H6	2.1568	2.8243	3.4797	1.0898	4.3006		3.7790	3.7790	1.7880	1.7880
H7	2.1393	3.4937	1.0981	2.7840	1.7880	3.7790		1.7673	3.1251	2.5774
H8	2.1393	3.4937	1.0981	2.7840	1.7880	3.7790	1.7673		2.5774	3.1251
H9	2.1393	3.4937	2.7840	1.0981	3.7790	1.7880	3.1251	2.5774		1.7673
H10	2.1393	3.4937	2.7840	1.0981	3.7790	1.7880	2.5774	3.1251	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.387	C1	C3	H7	109.488
C1	C3	H8	109.488	C1	C4	H6	111.387
C1	C4	H9	109.488	C1	C4	H10	109.488
S2	C1	C3	122.517	S2	C1	C4	122.517
C3	C1	C4	114.966	H5	C3	H7	109.614
H5	C3	H8	109.614	H6	C4	H9	109.614
H6	C4	H10	109.614	H7	C3	H8	107.154
H9	C4	H10	107.154

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: M06-2X/3-21G

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	-0.405
2	S	0.165
3	C	-0.575
4	C	-0.575
5	H	0.241
6	H	0.241
7	H	0.227
8	H	0.227
9	H	0.227
10	H	0.227

<r²>	116.751
(<r²>)^1/2	10.805

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)