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	hartrees
Energy at 0K	-512.341862
Energy at 298.15K	-512.347845
HF Energy	-511.995092
Nuclear repulsion energy	150.308478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3044	1.29
2	A₁	3070	2931	11.22
3	A₁	1588	1516	5.97
4	A₁	1491	1423	3.04
5	A₁	1327	1267	58.02
6	A₁	1036	990	0.60
7	A₁	680	650	0.37
8	A₁	385	368	0.25
9	A₂	3121	2980	0.00
10	A₂	1569	1498	0.00
11	A₂	999	954	0.00
12	A₂	129	123	0.00
13	B₁	3127	2986	19.24
14	B₁	1588	1516	24.04
15	B₁	1141	1090	0.00
16	B₁	439	419	5.00
17	B₁	168	160	1.08
18	B₂	3186	3042	9.98
19	B₂	3065	2926	1.53
20	B₂	1568	1497	4.52
21	B₂	1476	1409	20.73
22	B₂	1233	1177	11.89
23	B₂	982	937	1.14
24	B₂	395	377	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
S2	0.000	0.000	1.408
C3	0.000	1.281	-1.087
C4	0.000	-1.281	-1.087
H5	0.000	2.156	-0.435
H6	0.000	-2.156	-0.435
H7	0.886	1.309	-1.736
H8	-0.886	1.309	-1.736
H9	-0.886	-1.309	-1.736
H10	0.886	-1.309	-1.736

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6851	1.5152	1.5152	2.1617	2.1617	2.1509	2.1509	2.1509	2.1509
S2	1.6851		2.8045	2.8045	2.8362	2.8362	3.5187	3.5187	3.5187	3.5187
C3	1.5152	2.8045		2.5610	1.0917	3.4978	1.0982	1.0982	2.8130	2.8130
C4	1.5152	2.8045	2.5610		3.4978	1.0917	2.8130	2.8130	1.0982	1.0982
H5	2.1617	2.8362	1.0917	3.4978		4.3119	1.7870	1.7870	3.8059	3.8059
H6	2.1617	2.8362	3.4978	1.0917	4.3119		3.8059	3.8059	1.7870	1.7870
H7	2.1509	3.5187	1.0982	2.8130	1.7870	3.8059		1.7717	3.1618	2.6188
H8	2.1509	3.5187	1.0982	2.8130	1.7870	3.8059	1.7717		2.6188	3.1618
H9	2.1509	3.5187	2.8130	1.0982	3.8059	1.7870	3.1618	2.6188		1.7717
H10	2.1509	3.5187	2.8130	1.0982	3.8059	1.7870	2.6188	3.1618	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.992	C1	C3	H7	109.749
C1	C3	H8	109.749	C1	C4	H6	110.992
C1	C4	H9	109.749	C1	C4	H10	109.749
S2	C1	C3	122.318	S2	C1	C4	122.318
C3	C1	C4	115.365	H5	C3	H7	109.373
H5	C3	H8	109.373	H6	C4	H9	109.373
H6	C4	H10	109.373	H7	C3	H8	107.535
H9	C4	H10	107.535

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)