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	hartrees
Energy at 0K	-515.225452
Energy at 298.15K	-515.231303
HF Energy	-514.620576
Nuclear repulsion energy	151.403425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3058	4.69
2	A₁	3053	2929	24.03
3	A₁	1492	1431	0.00
4	A₁	1404	1347	3.98
5	A₁	1321	1268	93.67
6	A₁	1028	987	1.64
7	A₁	713	684	0.22
8	A₁	371	356	0.28
9	A₂	3116	2990	0.00
10	A₂	1469	1410	0.00
11	A₂	924	886	0.00
12	A₂	90	86	0.00
13	B₁	3122	2995	24.76
14	B₁	1490	1429	17.35
15	B₁	1074	1030	0.16
16	B₁	436	418	1.54
17	B₁	161	155	0.62
18	B₂	3185	3056	8.97
19	B₂	3047	2923	5.43
20	B₂	1461	1402	5.04
21	B₂	1399	1342	11.71
22	B₂	1238	1187	7.47
23	B₂	942	904	1.01
24	B₂	386	370	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.389
C3	0.000	1.275	-1.074
C4	0.000	-1.275	-1.074
H5	0.000	2.169	-0.432
H6	0.000	-2.169	-0.432
H7	0.889	1.296	-1.734
H8	-0.889	1.296	-1.734
H9	-0.889	-1.296	-1.734
H10	0.889	-1.296	-1.734

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6432	1.5161	1.5161	2.1758	2.1758	2.1582	2.1582	2.1582	2.1582
S2	1.6432		2.7736	2.7736	2.8316	2.8316	3.4955	3.4955	3.4955	3.4955
C3	1.5161	2.7736		2.5507	1.1002	3.5033	1.1072	1.1072	2.7995	2.7995
C4	1.5161	2.7736	2.5507		3.5033	1.1002	2.7995	2.7995	1.1072	1.1072
H5	2.1758	2.8316	1.1002	3.5033		4.3372	1.8017	1.8017	3.8063	3.8063
H6	2.1758	2.8316	3.5033	1.1002	4.3372		3.8063	3.8063	1.8017	1.8017
H7	2.1582	3.4955	1.1072	2.7995	1.8017	3.8063		1.7788	3.1436	2.5919
H8	2.1582	3.4955	1.1072	2.7995	1.8017	3.8063	1.7788		2.5919	3.1436
H9	2.1582	3.4955	2.7995	1.1072	3.8063	1.8017	3.1436	2.5919		1.7788
H10	2.1582	3.4955	2.7995	1.1072	3.8063	1.8017	2.5919	3.1436	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.551	C1	C3	H7	109.728
C1	C3	H8	109.728	C1	C4	H6	111.551
C1	C4	H9	109.728	C1	C4	H10	109.728
S2	C1	C3	122.732	S2	C1	C4	122.732
C3	C1	C4	114.535	H5	C3	H7	109.416
H5	C3	H8	109.416	H6	C4	H9	109.416
H6	C4	H10	109.416	H7	C3	H8	106.886
H9	C4	H10	106.886

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)