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	hartrees
Energy at 0K	-515.270596
Energy at 298.15K	-515.276385
HF Energy	-514.646198
Nuclear repulsion energy	152.181679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3027	5.84
2	A₁	3048	2908	23.44
3	A₁	1516	1447	0.02
4	A₁	1426	1361	4.63
5	A₁	1327	1266	105.85
6	A₁	1039	992	3.30
7	A₁	713	681	0.35
8	A₁	376	359	0.13
9	A₂	3102	2959	0.00
10	A₂	1488	1420	0.00
11	A₂	929	886	0.00
12	A₂	49	47	0.00
13	B₁	3108	2965	28.56
14	B₁	1509	1440	20.79
15	B₁	1088	1038	1.02
16	B₁	437	417	3.04
17	B₁	154	147	0.49
18	B₂	3170	3025	10.58
19	B₂	3041	2901	4.63
20	B₂	1487	1419	4.95
21	B₂	1418	1353	12.04
22	B₂	1240	1183	6.04
23	B₂	952	909	0.53
24	B₂	391	373	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.249
S2	0.000	0.000	1.382
C3	0.000	1.270	-1.071
C4	0.000	-1.270	-1.071
H5	0.000	2.158	-0.437
H6	0.000	-2.158	-0.437
H7	0.883	1.287	-1.723
H8	-0.883	1.287	-1.723
H9	-0.883	-1.287	-1.723
H10	0.883	-1.287	-1.723

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6313	1.5127	1.5127	2.1664	2.1664	2.1470	2.1470	2.1470	2.1470
S2	1.6313		2.7624	2.7624	2.8227	2.8227	3.4758	3.4758	3.4758	3.4758
C3	1.5127	2.7624		2.5399	1.0913	3.4863	1.0982	1.0982	2.7827	2.7827
C4	1.5127	2.7624	2.5399		3.4863	1.0913	2.7827	2.7827	1.0982	1.0982
H5	2.1664	2.8227	1.0913	3.4863		4.3164	1.7872	1.7872	3.7821	3.7821
H6	2.1664	2.8227	3.4863	1.0913	4.3164		3.7821	3.7821	1.7872	1.7872
H7	2.1470	3.4758	1.0982	2.7827	1.7872	3.7821		1.7667	3.1219	2.5739
H8	2.1470	3.4758	1.0982	2.7827	1.7872	3.7821	1.7667		2.5739	3.1219
H9	2.1470	3.4758	2.7827	1.0982	3.7821	1.7872	3.1219	2.5739		1.7667
H10	2.1470	3.4758	2.7827	1.0982	3.7821	1.7872	2.5739	3.1219	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.576	C1	C3	H7	109.614
C1	C3	H8	109.614	C1	C4	H6	111.576
C1	C4	H9	109.614	C1	C4	H10	109.614
S2	C1	C3	122.909	S2	C1	C4	122.909
C3	C1	C4	114.182	H5	C3	H7	109.419
H5	C3	H8	109.419	H6	C4	H9	109.419
H6	C4	H10	109.419	H7	C3	H8	107.092
H9	C4	H10	107.092

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)