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	hartrees
Energy at 0K	-516.093342
Energy at 298.15K	-516.099081
HF Energy	-516.093342
Nuclear repulsion energy	152.811513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3043	1.68
2	A₁	3056	2909	18.49
3	A₁	1501	1429	0.01
4	A₁	1403	1335	11.45
5	A₁	1311	1247	150.17
6	A₁	1027	977	4.04
7	A₁	724	690	0.53
8	A₁	378	360	0.39
9	A₂	3113	2963	0.00
10	A₂	1471	1400	0.00
11	A₂	917	873	0.00
12	A₂	38	36	0.00
13	B₁	3118	2968	13.46
14	B₁	1495	1423	27.96
15	B₁	1074	1022	0.15
16	B₁	450	428	2.62
17	B₁	145	138	0.98
18	B₂	3196	3042	7.90
19	B₂	3049	2902	2.41
20	B₂	1462	1392	9.54
21	B₂	1395	1328	27.70
22	B₂	1235	1175	8.03
23	B₂	935	890	1.43
24	B₂	391	372	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.376
C3	0.000	1.265	-1.062
C4	0.000	-1.265	-1.062
H5	0.000	2.148	-0.427
H6	0.000	-2.148	-0.427
H7	0.878	1.289	-1.719
H8	-0.878	1.289	-1.719
H9	-0.878	-1.289	-1.719
H10	0.878	-1.289	-1.719

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6313	1.4999	1.4999	2.1553	2.1553	2.1383	2.1383	2.1383	2.1383
S2	1.6313		2.7462	2.7462	2.8044	2.8044	3.4649	3.4649	3.4649	3.4649
C3	1.4999	2.7462		2.5292	1.0886	3.4717	1.0965	1.0965	2.7789	2.7789
C4	1.4999	2.7462	2.5292		3.4717	1.0886	2.7789	2.7789	1.0965	1.0965
H5	2.1553	2.8044	1.0886	3.4717		4.2970	1.7827	1.7827	3.7757	3.7757
H6	2.1553	2.8044	3.4717	1.0886	4.2970		3.7757	3.7757	1.7827	1.7827
H7	2.1383	3.4649	1.0965	2.7789	1.7827	3.7757		1.7561	3.1193	2.5780
H8	2.1383	3.4649	1.0965	2.7789	1.7827	3.7757	1.7561		2.5780	3.1193
H9	2.1383	3.4649	2.7789	1.0965	3.7757	1.7827	3.1193	2.5780		1.7561
H10	2.1383	3.4649	2.7789	1.0965	3.7757	1.7827	2.5780	3.1193	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.762	C1	C3	H7	109.915
C1	C3	H8	109.915	C1	C4	H6	111.762
C1	C4	H9	109.915	C1	C4	H10	109.915
S2	C1	C3	122.528	S2	C1	C4	122.528
C3	C1	C4	114.944	H5	C3	H7	109.347
H5	C3	H8	109.347	H6	C4	H9	109.347
H6	C4	H10	109.347	H7	C3	H8	106.408
H9	C4	H10	106.408

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: mPW1PW91/6-31+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	0.166
2	S	-0.269
3	C	-0.524
4	C	-0.524
5	H	0.203
6	H	0.203
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186

<r²>	115.052
(<r²>)^1/2	10.726

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)