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	hartrees
Energy at 0K	-513.510009
Energy at 298.15K	-513.515865
HF Energy	-513.510009
Nuclear repulsion energy	150.860199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3056	0.66
2	A₁	3033	2927	11.54
3	A₁	1550	1496	2.52
4	A₁	1455	1404	6.22
5	A₁	1290	1245	121.01
6	A₁	1012	977	11.05
7	A₁	682	658	1.25
8	A₁	381	368	0.80
9	A₂	3066	2959	0.00
10	A₂	1529	1476	0.00
11	A₂	967	933	0.00
12	A₂	93	90	0.00
13	B₁	3075	2967	15.14
14	B₁	1553	1498	29.46
15	B₁	1110	1071	1.35
16	B₁	438	423	3.87
17	B₁	154	148	1.65
18	B₂	3166	3055	8.74
19	B₂	3025	2919	0.19
20	B₂	1522	1468	6.27
21	B₂	1440	1389	27.19
22	B₂	1223	1180	17.28
23	B₂	957	924	2.50
24	B₂	385	372	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
S2	0.000	0.000	1.402
C3	0.000	1.274	-1.080
C4	0.000	-1.274	-1.080
H5	0.000	2.152	-0.434
H6	0.000	-2.152	-0.434
H7	0.883	1.301	-1.735
H8	-0.883	1.301	-1.735
H9	-0.883	-1.301	-1.735
H10	0.883	-1.301	-1.735

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6797	1.5063	1.5063	2.1578	2.1578	2.1442	2.1442	2.1442	2.1442
S2	1.6797		2.7908	2.7908	2.8290	2.8290	3.5095	3.5095	3.5095	3.5095
C3	1.5063	2.7908		2.5487	1.0902	3.4869	1.0994	1.0994	2.8001	2.8001
C4	1.5063	2.7908	2.5487		3.4869	1.0902	2.8001	2.8001	1.0994	1.0994
H5	2.1578	2.8290	1.0902	3.4869		4.3042	1.7881	1.7881	3.7943	3.7943
H6	2.1578	2.8290	3.4869	1.0902	4.3042		3.7943	3.7943	1.7881	1.7881
H7	2.1442	3.5095	1.0994	2.8001	1.7881	3.7943		1.7656	3.1445	2.6020
H8	2.1442	3.5095	1.0994	2.8001	1.7881	3.7943	1.7656		2.6020	3.1445
H9	2.1442	3.5095	2.8001	1.0994	3.7943	1.7881	3.1445	2.6020		1.7656
H10	2.1442	3.5095	2.8001	1.0994	3.7943	1.7881	2.6020	3.1445	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.400	C1	C3	H7	109.758
C1	C3	H8	109.758	C1	C4	H6	111.400
C1	C4	H9	109.758	C1	C4	H10	109.758
S2	C1	C3	122.221	S2	C1	C4	122.221
C3	C1	C4	115.559	H5	C3	H7	109.495
H5	C3	H8	109.495	H6	C4	H9	109.495
H6	C4	H10	109.495	H7	C3	H8	106.824
H9	C4	H10	106.824

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/3-21G

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	-0.339
2	S	0.133
3	C	-0.570
4	C	-0.570
5	H	0.234
6	H	0.234
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219

<r²>	117.449
(<r²>)^1/2	10.837

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)