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	hartrees
Energy at 0K	-515.218730
Energy at 298.15K	-515.224639
HF Energy	-514.620930
Nuclear repulsion energy	151.809614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3057	4.18
2	A₁	3060	2927	23.83
3	A₁	1500	1435	0.11
4	A₁	1407	1346	4.22
5	A₁	1355	1296	80.35
6	A₁	1040	995	0.17
7	A₁	728	697	0.09
8	A₁	373	357	0.27
9	A₂	3125	2989	0.00
10	A₂	1471	1407	0.00
11	A₂	928	888	0.00
12	A₂	101	97	0.00
13	B₁	3130	2994	24.39
14	B₁	1491	1427	17.68
15	B₁	1081	1034	0.28
16	B₁	440	421	2.08
17	B₁	169	162	0.68
18	B₂	3193	3055	8.90
19	B₂	3054	2922	5.26
20	B₂	1464	1401	5.25
21	B₂	1403	1342	12.12
22	B₂	1240	1187	7.60
23	B₂	946	905	0.91
24	B₂	391	374	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.249
S2	0.000	0.000	1.383
C3	0.000	1.274	-1.070
C4	0.000	-1.274	-1.070
H5	0.000	2.168	-0.430
H6	0.000	-2.168	-0.430
H7	0.889	1.295	-1.730
H8	-0.889	1.295	-1.730
H9	-0.889	-1.295	-1.730
H10	0.889	-1.295	-1.730

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6318	1.5157	1.5157	2.1755	2.1755	2.1585	2.1585	2.1585	2.1585
S2	1.6318		2.7641	2.7641	2.8257	2.8257	3.4862	3.4862	3.4862	3.4862
C3	1.5157	2.7641		2.5479	1.1000	3.5011	1.1070	1.1070	2.7972	2.7972
C4	1.5157	2.7641	2.5479		3.5011	1.1000	2.7972	2.7972	1.1070	1.1070
H5	2.1755	2.8257	1.1000	3.5011		4.3360	1.8007	1.8007	3.8043	3.8043
H6	2.1755	2.8257	3.5011	1.1000	4.3360		3.8043	3.8043	1.8007	1.8007
H7	2.1585	3.4862	1.1070	2.7972	1.8007	3.8043		1.7779	3.1414	2.5899
H8	2.1585	3.4862	1.1070	2.7972	1.8007	3.8043	1.7779		2.5899	3.1414
H9	2.1585	3.4862	2.7972	1.1070	3.8043	1.8007	3.1414	2.5899		1.7779
H10	2.1585	3.4862	2.7972	1.1070	3.8043	1.8007	2.5899	3.1414	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.567	C1	C3	H7	109.795
C1	C3	H8	109.795	C1	C4	H6	111.567
C1	C4	H9	109.795	C1	C4	H10	109.795
S2	C1	C3	122.807	S2	C1	C4	122.807
C3	C1	C4	114.387	H5	C3	H7	109.362
H5	C3	H8	109.362	H6	C4	H9	109.362
H6	C4	H10	109.362	H7	C3	H8	106.842
H9	C4	H10	106.842

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCD/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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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)