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	hartrees
Energy at 0K	-515.759516
Energy at 298.15K	-515.765205
HF Energy	-515.759516
Nuclear repulsion energy	151.658743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	3070	2.02
2	A₁	2969	2929	15.40
3	A₁	1455	1435	0.06
4	A₁	1352	1333	5.94
5	A₁	1257	1240	133.56
6	A₁	987	974	3.23
7	A₁	700	691	0.32
8	A₁	366	361	0.57
9	A₂	3020	2979	0.00
10	A₂	1425	1405	0.00
11	A₂	884	872	0.00
12	A₂	65	64	0.00
13	B₁	3027	2985	14.68
14	B₁	1450	1430	22.51
15	B₁	1035	1020	0.52
16	B₁	434	428	2.34
17	B₁	148	146	1.53
18	B₂	3112	3069	8.22
19	B₂	2962	2921	1.29
20	B₂	1417	1398	5.32
21	B₂	1343	1325	23.73
22	B₂	1194	1178	12.71
23	B₂	900	887	2.08
24	B₂	378	373	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.387
C3	0.000	1.272	-1.069
C4	0.000	-1.272	-1.069
H5	0.000	2.163	-0.428
H6	0.000	-2.163	-0.428
H7	0.883	1.299	-1.735
H8	-0.883	1.299	-1.735
H9	-0.883	-1.299	-1.735
H10	0.883	-1.299	-1.735

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6481	1.5072	1.5072	2.1694	2.1694	2.1539	2.1539	2.1539	2.1539
S2	1.6481		2.7661	2.7661	2.8237	2.8237	3.4945	3.4945	3.4945	3.4945
C3	1.5072	2.7661		2.5445	1.0973	3.4944	1.1060	1.1060	2.7993	2.7993
C4	1.5072	2.7661	2.5445		3.4944	1.0973	2.7993	2.7993	1.1060	1.1060
H5	2.1694	2.8237	1.0973	3.4944		4.3258	1.7977	1.7977	3.8044	3.8044
H6	2.1694	2.8237	3.4944	1.0973	4.3258		3.8044	3.8044	1.7977	1.7977
H7	2.1539	3.4945	1.1060	2.7993	1.7977	3.8044		1.7661	3.1421	2.5988
H8	2.1539	3.4945	1.1060	2.7993	1.7977	3.8044	1.7661		2.5988	3.1421
H9	2.1539	3.4945	2.7993	1.1060	3.8044	1.7977	3.1421	2.5988		1.7661
H10	2.1539	3.4945	2.7993	1.1060	3.8044	1.7977	2.5988	3.1421	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.840	C1	C3	H7	110.077
C1	C3	H8	110.077	C1	C4	H6	111.840
C1	C4	H9	110.077	C1	C4	H10	110.077
S2	C1	C3	122.421	S2	C1	C4	122.421
C3	C1	C4	115.157	H5	C3	H7	109.356
H5	C3	H8	109.356	H6	C4	H9	109.356
H6	C4	H10	109.356	H7	C3	H8	105.960
H9	C4	H10	105.960

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBE/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	-0.038
2	S	-0.115
3	C	-0.380
4	C	-0.380
5	H	0.160
6	H	0.160
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148

<r²>	116.122
(<r²>)^1/2	10.776

All results from a given calculation for CH3CSCH3 (Thioacetone)

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

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)