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	hartrees
Energy at 0K	-515.187774
Energy at 298.15K	-515.193653
HF Energy	-514.605662
Nuclear repulsion energy	152.935939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3052	2.94
2	A₁	3109	2920	20.14
3	A₁	1542	1448	1.55
4	A₁	1443	1355	6.25
5	A₁	1356	1273	75.83
6	A₁	1056	992	0.24
7	A₁	729	685	0.44
8	A₁	384	360	0.05
9	A₂	3183	2990	0.00
10	A₂	1509	1417	0.00
11	A₂	940	883	0.00
12	A₂	82	77	0.00
13	B₁	3188	2995	17.99
14	B₁	1528	1436	23.04
15	B₁	1098	1031	2.53
16	B₁	433	407	2.87
17	B₁	160	150	0.76
18	B₂	3248	3050	8.01
19	B₂	3103	2915	4.99
20	B₂	1511	1419	7.01
21	B₂	1432	1344	19.10
22	B₂	1252	1176	5.72
23	B₂	963	905	1.12
24	B₂	397	373	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.251
S2	0.000	0.000	1.376
C3	0.000	1.264	-1.065
C4	0.000	-1.264	-1.065
H5	0.000	2.146	-0.434
H6	0.000	-2.146	-0.434
H7	0.877	1.283	-1.715
H8	-0.877	1.283	-1.715
H9	-0.877	-1.283	-1.715
H10	0.877	-1.283	-1.715

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6262	1.5034	1.5034	2.1542	2.1542	2.1353	2.1353	2.1353	2.1353
S2	1.6262		2.7485	2.7485	2.8073	2.8073	3.4592	3.4592	3.4592	3.4592
C3	1.5034	2.7485		2.5274	1.0853	3.4681	1.0916	1.0916	2.7710	2.7710
C4	1.5034	2.7485	2.5274		3.4681	1.0853	2.7710	2.7710	1.0916	1.0916
H5	2.1542	2.8073	1.0853	3.4681		4.2929	1.7763	1.7763	3.7648	3.7648
H6	2.1542	2.8073	3.4681	1.0853	4.2929		3.7648	3.7648	1.7763	1.7763
H7	2.1353	3.4592	1.0916	2.7710	1.7763	3.7648		1.7543	3.1089	2.5667
H8	2.1353	3.4592	1.0916	2.7710	1.7763	3.7648	1.7543		2.5667	3.1089
H9	2.1353	3.4592	2.7710	1.0916	3.7648	1.7763	3.1089	2.5667		1.7543
H10	2.1353	3.4592	2.7710	1.0916	3.7648	1.7763	2.5667	3.1089	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.623	C1	C3	H7	109.722
C1	C3	H8	109.722	C1	C4	H6	111.623
C1	C4	H9	109.722	C1	C4	H10	109.722
S2	C1	C3	122.802	S2	C1	C4	122.802
C3	C1	C4	114.395	H5	C3	H7	109.362
H5	C3	H8	109.362	H6	C4	H9	109.362
H6	C4	H10	109.362	H7	C3	H8	106.934
H9	C4	H10	106.934

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)