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	hartrees
Energy at 0K	-516.119021
Energy at 298.15K	-516.124772
HF Energy	-516.119021
Nuclear repulsion energy	152.130578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3047	4.13
2	A₁	3037	2914	23.47
3	A₁	1530	1468	0.13
4	A₁	1429	1371	2.94
5	A₁	1306	1253	129.90
6	A₁	1026	984	6.30
7	A₁	709	680	0.73
8	A₁	364	349	0.45
9	A₂	3081	2956	0.00
10	A₂	1504	1443	0.00
11	A₂	927	890	0.00
12	A₂	67	65	0.00
13	B₁	3088	2962	26.54
14	B₁	1527	1465	20.44
15	B₁	1085	1041	0.02
16	B₁	439	421	1.75
17	B₁	149	143	0.97
18	B₂	3175	3046	13.46
19	B₂	3029	2906	2.46
20	B₂	1499	1438	3.44
21	B₂	1417	1360	14.22
22	B₂	1226	1176	12.42
23	B₂	936	898	2.25
24	B₂	381	365	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.253
S2	0.000	0.000	1.383
C3	0.000	1.271	-1.070
C4	0.000	-1.271	-1.070
H5	0.000	2.158	-0.434
H6	0.000	-2.158	-0.434
H7	0.881	1.293	-1.726
H8	-0.881	1.293	-1.726
H9	-0.881	-1.293	-1.726
H10	0.881	-1.293	-1.726

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6356	1.5110	1.5110	2.1652	2.1652	2.1492	2.1492	2.1492	2.1492
S2	1.6356		2.7624	2.7624	2.8206	2.8206	3.4805	3.4805	3.4805	3.4805
C3	1.5110	2.7624		2.5424	1.0909	3.4873	1.0987	1.0987	2.7897	2.7897
C4	1.5110	2.7624	2.5424		3.4873	1.0909	2.7897	2.7897	1.0987	1.0987
H5	2.1652	2.8206	1.0909	3.4873		4.3153	1.7869	1.7869	3.7887	3.7887
H6	2.1652	2.8206	3.4873	1.0909	4.3153		3.7887	3.7887	1.7869	1.7869
H7	2.1492	3.4805	1.0987	2.7897	1.7869	3.7887		1.7616	3.1293	2.5863
H8	2.1492	3.4805	1.0987	2.7897	1.7869	3.7887	1.7616		2.5863	3.1293
H9	2.1492	3.4805	2.7897	1.0987	3.7887	1.7869	3.1293	2.5863		1.7616
H10	2.1492	3.4805	2.7897	1.0987	3.7887	1.7869	2.5863	3.1293	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.623	C1	C3	H7	109.866
C1	C3	H8	109.866	C1	C4	H6	111.623
C1	C4	H9	109.866	C1	C4	H10	109.866
S2	C1	C3	122.726	S2	C1	C4	122.726
C3	C1	C4	114.547	H5	C3	H7	109.388
H5	C3	H8	109.388	H6	C4	H9	109.388
H6	C4	H10	109.388	H7	C3	H8	106.578
H9	C4	H10	106.578

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: TPSSh/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	-0.016
2	S	-0.119
3	C	-0.503
4	C	-0.503
5	H	0.203
6	H	0.203
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184

<r²>	115.617
(<r²>)^1/2	10.753

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)