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	hartrees
Energy at 0K	-516.066122
Energy at 298.15K	-516.071876
HF Energy	-516.066122
Nuclear repulsion energy	153.051636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3045	2.28
2	A₁	3067	2911	15.94
3	A₁	1521	1444	0.12
4	A₁	1419	1347	8.45
5	A₁	1328	1260	138.16
6	A₁	1032	980	2.89
7	A₁	728	691	0.60
8	A₁	369	350	0.46
9	A₂	3120	2962	0.00
10	A₂	1490	1415	0.00
11	A₂	925	878	0.00
12	A₂	56	53	0.00
13	B₁	3126	2967	16.77
14	B₁	1513	1437	24.71
15	B₁	1083	1028	0.23
16	B₁	446	423	1.91
17	B₁	148	140	1.14
18	B₂	3206	3044	8.43
19	B₂	3060	2905	1.41
20	B₂	1484	1409	5.58
21	B₂	1412	1341	23.08
22	B₂	1243	1180	9.94
23	B₂	939	892	1.15
24	B₂	386	367	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.373
C3	0.000	1.263	-1.060
C4	0.000	-1.263	-1.060
H5	0.000	2.146	-0.425
H6	0.000	-2.146	-0.425
H7	0.877	1.288	-1.717
H8	-0.877	1.288	-1.717
H9	-0.877	-1.288	-1.717
H10	0.877	-1.288	-1.717

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6267	1.4982	1.4982	2.1531	2.1531	2.1374	2.1374	2.1374	2.1374
S2	1.6267		2.7411	2.7411	2.7999	2.7999	3.4603	3.4603	3.4603	3.4603
C3	1.4982	2.7411		2.5255	1.0881	3.4677	1.0961	1.0961	2.7762	2.7762
C4	1.4982	2.7411	2.5255		3.4677	1.0881	2.7762	2.7762	1.0961	1.0961
H5	2.1531	2.7999	1.0881	3.4677		4.2926	1.7816	1.7816	3.7726	3.7726
H6	2.1531	2.7999	3.4677	1.0881	4.2926		3.7726	3.7726	1.7816	1.7816
H7	2.1374	3.4603	1.0961	2.7762	1.7816	3.7726		1.7547	3.1170	2.5762
H8	2.1374	3.4603	1.0961	2.7762	1.7816	3.7726	1.7547		2.5762	3.1170
H9	2.1374	3.4603	2.7762	1.0961	3.7726	1.7816	3.1170	2.5762		1.7547
H10	2.1374	3.4603	2.7762	1.0961	3.7726	1.7816	2.5762	3.1170	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.738	C1	C3	H7	109.989
C1	C3	H8	109.989	C1	C4	H6	111.738
C1	C4	H9	109.989	C1	C4	H10	109.989
S2	C1	C3	122.558	S2	C1	C4	122.558
C3	C1	C4	114.883	H5	C3	H7	109.315
H5	C3	H8	109.315	H6	C4	H9	109.315
H6	C4	H10	109.315	H7	C3	H8	106.345
H9	C4	H10	106.345

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B1B95/6-31G*

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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Number	Element	Mulliken
1	C	-0.026
2	S	-0.112
3	C	-0.515
4	C	-0.515
5	H	0.207
6	H	0.207
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189

<r²>	114.358
(<r²>)^1/2	10.694

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)