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	hartrees
Energy at 0K	-515.381829
Energy at 298.15K
HF Energy	-514.651469
Nuclear repulsion energy	152.074364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3166	3027
2	A₁	3035	2902
3	A₁	1509	1442
4	A₁	1423	1360
5	A₁	1307	1250
6	A₁	1028	983
7	A₁	700	669
8	A₁	372	355
9	A₂	3090	2954
10	A₂	1471	1406
11	A₂	919	878
12	A₂	54i	52i
13	B₁	3095	2959
14	B₁	1495	1429
15	B₁	1082	1034
16	B₁	424	406
17	B₁	128	122
18	B₂	3164	3025
19	B₂	3028	2895
20	B₂	1483	1417
21	B₂	1411	1349
22	B₂	1228	1174
23	B₂	946	904
24	B₂	385	368

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.257
S2	0.000	0.000	1.386
C3	0.000	1.269	-1.072
C4	0.000	-1.269	-1.072
H5	0.000	2.153	-0.437
H6	0.000	-2.153	-0.437
H7	0.881	1.289	-1.723
H8	-0.881	1.289	-1.723
H9	-0.881	-1.289	-1.723
H10	0.881	-1.289	-1.723

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6424	1.5084	1.5084	2.1605	2.1605	2.1417	2.1417	2.1417	2.1417
S2	1.6424		2.7659	2.7659	2.8208	2.8208	3.4786	3.4786	3.4786	3.4786
C3	1.5084	2.7659		2.5383	1.0883	3.4805	1.0955	1.0955	2.7827	2.7827
C4	1.5084	2.7659	2.5383		3.4805	1.0883	2.7827	2.7827	1.0955	1.0955
H5	2.1605	2.8208	1.0883	3.4805		4.3059	1.7824	1.7824	3.7784	3.7784
H6	2.1605	2.8208	3.4805	1.0883	4.3059		3.7784	3.7784	1.7824	1.7824
H7	2.1417	3.4786	1.0955	2.7827	1.7824	3.7784		1.7617	3.1222	2.5777
H8	2.1417	3.4786	1.0955	2.7827	1.7824	3.7784	1.7617		2.5777	3.1222
H9	2.1417	3.4786	2.7827	1.0955	3.7784	1.7824	3.1222	2.5777		1.7617
H10	2.1417	3.4786	2.7827	1.0955	3.7784	1.7824	2.5777	3.1222	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.588	C1	C3	H7	109.652
C1	C3	H8	109.652	C1	C4	H6	111.588
C1	C4	H9	109.652	C1	C4	H10	109.652
S2	C1	C3	122.712	S2	C1	C4	122.712
C3	C1	C4	114.576	H5	C3	H7	109.403
H5	C3	H8	109.403	H6	C4	H9	109.403
H6	C4	H10	109.403	H7	C3	H8	107.032
H9	C4	H10	107.032

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCSD(T)=FULL/TZVP

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: CCSD(T)=FULL/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)