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	hartrees
Energy at 0K	-515.224972
Energy at 298.15K	-515.230845
HF Energy	-514.628783
Nuclear repulsion energy	151.942240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3098	2.16
2	A₁	3052	2958	19.05
3	A₁	1486	1441	0.10
4	A₁	1382	1339	3.97
5	A₁	1320	1279	85.22
6	A₁	1029	997	0.09
7	A₁	722	700	0.42
8	A₁	373	362	0.23
9	A₂	3124	3028	0.00
10	A₂	1454	1410	0.00
11	A₂	908	880	0.00
12	A₂	90	88	0.00
13	B₁	3129	3033	15.18
14	B₁	1479	1434	17.79
15	B₁	1059	1026	1.44
16	B₁	437	424	2.50
17	B₁	168	163	0.44
18	B₂	3196	3097	7.60
19	B₂	3047	2953	2.87
20	B₂	1449	1404	5.72
21	B₂	1376	1334	19.57
22	B₂	1235	1197	4.51
23	B₂	934	905	1.80
24	B₂	391	379	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.258
S2	0.000	0.000	1.383
C3	0.000	1.272	-1.069
C4	0.000	-1.272	-1.069
H5	0.000	2.160	-0.425
H6	0.000	-2.160	-0.425
H7	0.886	1.292	-1.727
H8	-0.886	1.292	-1.727
H9	-0.886	-1.292	-1.727
H10	0.886	-1.292	-1.727

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6408	1.5086	1.5086	2.1660	2.1660	2.1477	2.1477	2.1477	2.1477
S2	1.6408		2.7623	2.7623	2.8168	2.8168	3.4821	3.4821	3.4821	3.4821
C3	1.5086	2.7623		2.5439	1.0962	3.4913	1.1036	1.1036	2.7916	2.7916
C4	1.5086	2.7623	2.5439		3.4913	1.0962	2.7916	2.7916	1.1036	1.1036
H5	2.1660	2.8168	1.0962	3.4913		4.3190	1.7972	1.7972	3.7938	3.7938
H6	2.1660	2.8168	3.4913	1.0962	4.3190		3.7938	3.7938	1.7972	1.7972
H7	2.1477	3.4821	1.1036	2.7916	1.7972	3.7938		1.7718	3.1337	2.5847
H8	2.1477	3.4821	1.1036	2.7916	1.7972	3.7938	1.7718		2.5847	3.1337
H9	2.1477	3.4821	2.7916	1.1036	3.7938	1.7972	3.1337	2.5847		1.7718
H10	2.1477	3.4821	2.7916	1.1036	3.7938	1.7972	2.5847	3.1337	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.533	C1	C3	H7	109.637
C1	C3	H8	109.637	C1	C4	H6	111.533
C1	C4	H9	109.637	C1	C4	H10	109.637
S2	C1	C3	122.527	S2	C1	C4	122.527
C3	C1	C4	114.945	H5	C3	H7	109.563
H5	C3	H8	109.563	H6	C4	H9	109.563
H6	C4	H10	109.563	H7	C3	H8	106.791
H9	C4	H10	106.791

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)