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	hartrees
Energy at 0K	-516.142258
Energy at 298.15K	-516.147998
HF Energy	-516.142258
Nuclear repulsion energy	153.096883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3035	1.92
2	A₁	3045	2905	16.40
3	A₁	1498	1429	0.04
4	A₁	1399	1335	9.18
5	A₁	1305	1245	140.92
6	A₁	1024	977	4.27
7	A₁	723	690	0.43
8	A₁	375	357	0.58
9	A₂	3094	2951	0.00
10	A₂	1466	1398	0.00
11	A₂	918	875	0.00
12	A₂	34	32	0.00
13	B₁	3100	2958	14.72
14	B₁	1490	1422	26.08
15	B₁	1074	1025	0.14
16	B₁	448	428	2.52
17	B₁	146	140	1.31
18	B₂	3179	3033	8.60
19	B₂	3037	2898	1.46
20	B₂	1459	1392	9.02
21	B₂	1391	1327	27.49
22	B₂	1234	1177	9.27
23	B₂	933	890	2.06
24	B₂	390	372	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.258
S2	0.000	0.000	1.373
C3	0.000	1.262	-1.059
C4	0.000	-1.262	-1.059
H5	0.000	2.142	-0.422
H6	0.000	-2.142	-0.422
H7	0.876	1.288	-1.715
H8	-0.876	1.288	-1.715
H9	-0.876	-1.288	-1.715
H10	0.876	-1.288	-1.715

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6314	1.4949	1.4949	2.1481	2.1481	2.1329	2.1329	2.1329	2.1329
S2	1.6314		2.7405	2.7405	2.7947	2.7947	3.4588	3.4588	3.4588	3.4588
C3	1.4949	2.7405		2.5242	1.0863	3.4631	1.0946	1.0946	2.7752	2.7752
C4	1.4949	2.7405	2.5242		3.4631	1.0863	2.7752	2.7752	1.0946	1.0946
H5	2.1481	2.7947	1.0863	3.4631		4.2836	1.7799	1.7799	3.7688	3.7688
H6	2.1481	2.7947	3.4631	1.0863	4.2836		3.7688	3.7688	1.7799	1.7799
H7	2.1329	3.4588	1.0946	2.7752	1.7799	3.7688		1.7523	3.1158	2.5763
H8	2.1329	3.4588	1.0946	2.7752	1.7799	3.7688	1.7523		2.5763	3.1158
H9	2.1329	3.4588	2.7752	1.0946	3.7688	1.7799	3.1158	2.5763		1.7523
H10	2.1329	3.4588	2.7752	1.0946	3.7688	1.7799	2.5763	3.1158	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.672	C1	C3	H7	109.942
C1	C3	H8	109.942	C1	C4	H6	111.672
C1	C4	H9	109.942	C1	C4	H10	109.942
S2	C1	C3	122.406	S2	C1	C4	122.406
C3	C1	C4	115.188	H5	C3	H7	109.397
H5	C3	H8	109.397	H6	C4	H9	109.397
H6	C4	H10	109.397	H7	C3	H8	106.346
H9	C4	H10	106.346

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: mPW1PW91/TZVP

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	-0.130
2	S	-0.124
3	C	-0.293
4	C	-0.293
5	H	0.152
6	H	0.152
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134

<r²>	114.544
(<r²>)^1/2	10.703

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)