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	hartrees
Energy at 0K	-515.224552
Energy at 298.15K	-515.230494
HF Energy	-514.605729
Nuclear repulsion energy	153.021732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3033	4.28
2	A₁	3120	2906	24.06
3	A₁	1553	1447	0.32
4	A₁	1461	1361	5.20
5	A₁	1374	1280	92.66
6	A₁	1066	993	1.13
7	A₁	737	687	0.00
8	A₁	386	359	0.14
9	A₂	3181	2964	0.00
10	A₂	1519	1415	0.00
11	A₂	951	886	0.00
12	A₂	98	92	0.00
13	B₁	3186	2968	22.73
14	B₁	1538	1433	21.39
15	B₁	1110	1034	2.73
16	B₁	438	408	2.44
17	B₁	168	156	0.61
18	B₂	3253	3031	9.48
19	B₂	3114	2901	4.75
20	B₂	1522	1418	6.90
21	B₂	1452	1353	15.98
22	B₂	1263	1177	5.05
23	B₂	974	907	0.89
24	B₂	399	372	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.374
C3	0.000	1.265	-1.065
C4	0.000	-1.265	-1.065
H5	0.000	2.146	-0.433
H6	0.000	-2.146	-0.433
H7	0.877	1.284	-1.714
H8	-0.877	1.284	-1.714
H9	-0.877	-1.284	-1.714
H10	0.877	-1.284	-1.714

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6219	1.5054	1.5054	2.1539	2.1539	2.1365	2.1365	2.1365	2.1365
S2	1.6219		2.7470	2.7470	2.8056	2.8056	3.4568	3.4568	3.4568	3.4568
C3	1.5054	2.7470		2.5292	1.0840	3.4684	1.0910	1.0910	2.7718	2.7718
C4	1.5054	2.7470	2.5292		3.4684	1.0840	2.7718	2.7718	1.0910	1.0910
H5	2.1539	2.8056	1.0840	3.4684		4.2918	1.7752	1.7752	3.7641	3.7641
H6	2.1539	2.8056	3.4684	1.0840	4.2918		3.7641	3.7641	1.7752	1.7752
H7	2.1365	3.4568	1.0910	2.7718	1.7752	3.7641		1.7535	3.1088	2.5671
H8	2.1365	3.4568	1.0910	2.7718	1.7752	3.7641	1.7535		2.5671	3.1088
H9	2.1365	3.4568	2.7718	1.0910	3.7641	1.7752	3.1088	2.5671		1.7535
H10	2.1365	3.4568	2.7718	1.0910	3.7641	1.7752	2.5671	3.1088	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.531	C1	C3	H7	109.714
C1	C3	H8	109.714	C1	C4	H6	111.531
C1	C4	H9	109.714	C1	C4	H10	109.714
S2	C1	C3	122.857	S2	C1	C4	122.857
C3	C1	C4	114.285	H5	C3	H7	109.406
H5	C3	H8	109.406	H6	C4	H9	109.406
H6	C4	H10	109.406	H7	C3	H8	106.959
H9	C4	H10	106.959

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP3=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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)