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	hartrees
Energy at 0K	-516.090100
Energy at 298.15K	-516.095897
HF Energy	-516.090100
Nuclear repulsion energy	152.896411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3077	1.49
2	A₁	3054	2936	16.49
3	A₁	1470	1413	2.20
4	A₁	1367	1314	10.38
5	A₁	1312	1261	130.81
6	A₁	1016	977	1.37
7	A₁	730	702	0.19
8	A₁	363	349	0.54
9	A₂	3116	2995	0.00
10	A₂	1433	1378	0.00
11	A₂	898	863	0.00
12	A₂	77	74	0.00
13	B₁	3121	3000	13.53
14	B₁	1456	1400	21.59
15	B₁	1053	1012	0.20
16	B₁	442	425	2.10
17	B₁	156	150	1.40
18	B₂	3200	3076	6.73
19	B₂	3048	2929	2.21
20	B₂	1424	1369	7.36
21	B₂	1369	1316	23.70
22	B₂	1236	1188	8.37
23	B₂	920	885	1.75
24	B₂	384	369	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.258
S2	0.000	0.000	1.373
C3	0.000	1.264	-1.059
C4	0.000	-1.264	-1.059
H5	0.000	2.148	-0.416
H6	0.000	-2.148	-0.416
H7	0.881	1.291	-1.719
H8	-0.881	1.291	-1.719
H9	-0.881	-1.291	-1.719
H10	0.881	-1.291	-1.719

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6308	1.4962	1.4962	2.1541	2.1541	2.1393	2.1393	2.1393	2.1393
S2	1.6308		2.7402	2.7402	2.7953	2.7953	3.4643	3.4643	3.4643	3.4643
C3	1.4962	2.7402		2.5283	1.0931	3.4725	1.1013	1.1013	2.7820	2.7820
C4	1.4962	2.7402	2.5283		3.4725	1.0931	2.7820	2.7820	1.1013	1.1013
H5	2.1541	2.7953	1.0931	3.4725		4.2967	1.7918	1.7918	3.7818	3.7818
H6	2.1541	2.7953	3.4725	1.0931	4.2967		3.7818	3.7818	1.7918	1.7918
H7	2.1393	3.4643	1.1013	2.7820	1.7918	3.7818		1.7613	3.1251	2.5815
H8	2.1393	3.4643	1.1013	2.7820	1.7918	3.7818	1.7613		2.5815	3.1251
H9	2.1393	3.4643	2.7820	1.1013	3.7818	1.7918	3.1251	2.5815		1.7613
H10	2.1393	3.4643	2.7820	1.1013	3.7818	1.7918	2.5815	3.1251	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.648	C1	C3	H7	109.958
C1	C3	H8	109.958	C1	C4	H6	111.648
C1	C4	H9	109.958	C1	C4	H10	109.958
S2	C1	C3	122.337	S2	C1	C4	122.337
C3	C1	C4	115.327	H5	C3	H7	109.470
H5	C3	H8	109.470	H6	C4	H9	109.470
H6	C4	H10	109.470	H7	C3	H8	106.186
H9	C4	H10	106.186

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B1B95/cc-pVDZ

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	-0.246
2	S	-0.138
3	C	0.027
4	C	0.027
5	H	0.053
6	H	0.053
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056

<r²>	114.450
(<r²>)^1/2	10.698

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)