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	hartrees
Energy at 0K	-514.672305
Energy at 298.15K	-514.678383
HF Energy	-514.672305
Nuclear repulsion energy	153.622243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	2992	3.97
2	A₁	3159	2876	31.45
3	A₁	1611	1467	0.21
4	A₁	1528	1391	2.34
5	A₁	1404	1278	180.24
6	A₁	1104	1005	15.31
7	A₁	747	680	3.91
8	A₁	397	362	1.46
9	A₂	3195	2909	0.00
10	A₂	1589	1446	0.00
11	A₂	1005	915	0.00
12	A₂	93	85	0.00
13	B₁	3205	2918	28.12
14	B₁	1611	1467	17.52
15	B₁	1177	1071	0.82
16	B₁	487	444	1.08
17	B₁	174	158	0.14
18	B₂	3284	2990	11.77
19	B₂	3150	2868	2.27
20	B₂	1577	1436	7.08
21	B₂	1520	1384	10.25
22	B₂	1305	1188	4.59
23	B₂	1009	918	1.38
24	B₂	412	375	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.366
C3	0.000	1.265	-1.058
C4	0.000	-1.265	-1.058
H5	0.000	2.140	-0.429
H6	0.000	-2.140	-0.429
H7	0.873	1.283	-1.704
H8	-0.873	1.283	-1.704
H9	-0.873	-1.283	-1.704
H10	0.873	-1.283	-1.704

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6140	1.5022	1.5022	2.1474	2.1474	2.1275	2.1275	2.1275	2.1275
S2	1.6140		2.7343	2.7343	2.7930	2.7930	3.4395	3.4395	3.4395	3.4395
C3	1.5022	2.7343		2.5301	1.0772	3.4623	1.0857	1.0857	2.7694	2.7694
C4	1.5022	2.7343	2.5301		3.4623	1.0772	2.7694	2.7694	1.0857	1.0857
H5	2.1474	2.7930	1.0772	3.4623		4.2794	1.7664	1.7664	3.7549	3.7549
H6	2.1474	2.7930	3.4623	1.0772	4.2794		3.7549	3.7549	1.7664	1.7664
H7	2.1275	3.4395	1.0857	2.7694	1.7664	3.7549		1.7452	3.1029	2.5655
H8	2.1275	3.4395	1.0857	2.7694	1.7664	3.7549	1.7452		2.5655	3.1029
H9	2.1275	3.4395	2.7694	1.0857	3.7549	1.7664	3.1029	2.5655		1.7452
H10	2.1275	3.4395	2.7694	1.0857	3.7549	1.7664	2.5655	3.1029	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.651	C1	C3	H7	109.538
C1	C3	H8	109.538	C1	C4	H6	111.651
C1	C4	H9	109.538	C1	C4	H10	109.538
S2	C1	C3	122.634	S2	C1	C4	122.634
C3	C1	C4	114.733	H5	C3	H7	109.508
H5	C3	H8	109.508	H6	C4	H9	109.508
H6	C4	H10	109.508	H7	C3	H8	106.983
H9	C4	H10	106.983

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HF/aug-cc-pVTZ

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	0.351
2	S	-0.521
3	C	-0.855
4	C	-0.855
5	H	0.326
6	H	0.326
7	H	0.307
8	H	0.307
9	H	0.307
10	H	0.307

<r²>	114.380
(<r²>)^1/2	10.695

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)