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	hartrees
Energy at 0K	-516.110195
Energy at 298.15K	-516.115986
HF Energy	-516.110195
Nuclear repulsion energy	152.123243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3038	2.94
2	A₁	3035	2907	20.46
3	A₁	1520	1457	0.08
4	A₁	1426	1366	3.43
5	A₁	1303	1248	130.24
6	A₁	1025	982	6.41
7	A₁	709	679	0.76
8	A₁	377	361	0.60
9	A₂	3074	2945	0.00
10	A₂	1494	1431	0.00
11	A₂	933	894	0.00
12	A₂	73	69	0.00
13	B₁	3082	2952	22.50
14	B₁	1516	1452	21.40
15	B₁	1088	1042	0.22
16	B₁	446	427	1.54
17	B₁	150	144	0.94
18	B₂	3170	3037	10.13
19	B₂	3027	2899	1.61
20	B₂	1489	1426	4.83
21	B₂	1415	1356	15.12
22	B₂	1225	1174	12.00
23	B₂	940	901	1.77
24	B₂	389	373	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.382
C3	0.000	1.271	-1.068
C4	0.000	-1.271	-1.068
H5	0.000	2.157	-0.433
H6	0.000	-2.157	-0.433
H7	0.880	1.297	-1.726
H8	-0.880	1.297	-1.726
H9	-0.880	-1.297	-1.726
H10	0.880	-1.297	-1.726

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6387	1.5075	1.5075	2.1646	2.1646	2.1488	2.1488	2.1488	2.1488
S2	1.6387		2.7599	2.7599	2.8194	2.8194	3.4815	3.4815	3.4815	3.4815
C3	1.5075	2.7599		2.5412	1.0906	3.4862	1.0992	1.0992	2.7929	2.7929
C4	1.5075	2.7599	2.5412		3.4862	1.0906	2.7929	2.7929	1.0992	1.0992
H5	2.1646	2.8194	1.0906	3.4862		4.3147	1.7852	1.7852	3.7921	3.7921
H6	2.1646	2.8194	3.4862	1.0906	4.3147		3.7921	3.7921	1.7852	1.7852
H7	2.1488	3.4815	1.0992	2.7929	1.7852	3.7921		1.7590	3.1342	2.5941
H8	2.1488	3.4815	1.0992	2.7929	1.7852	3.7921	1.7590		2.5941	3.1342
H9	2.1488	3.4815	2.7929	1.0992	3.7921	1.7852	3.1342	2.5941		1.7590
H10	2.1488	3.4815	2.7929	1.0992	3.7921	1.7852	2.5941	3.1342	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.840	C1	C3	H7	110.051
C1	C3	H8	110.051	C1	C4	H6	111.840
C1	C4	H9	110.051	C1	C4	H10	110.051
S2	C1	C3	122.561	S2	C1	C4	122.561
C3	C1	C4	114.878	H5	C3	H7	109.226
H5	C3	H8	109.226	H6	C4	H9	109.226
H6	C4	H10	109.226	H7	C3	H8	106.286
H9	C4	H10	106.286

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYPultrafine/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	0.019
2	S	-0.135
3	C	-0.473
4	C	-0.473
5	H	0.189
6	H	0.189
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171

<r²>	115.726
(<r²>)^1/2	10.758

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)