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	hartrees
Energy at 0K	-514.670714
Energy at 298.15K	-514.676792
HF Energy	-514.670714
Nuclear repulsion energy	153.629143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	2990	4.40
2	A₁	3158	2874	31.17
3	A₁	1611	1466	0.32
4	A₁	1528	1391	2.89
5	A₁	1407	1281	176.00
6	A₁	1105	1006	14.39
7	A₁	748	681	3.64
8	A₁	397	362	1.40
9	A₂	3195	2907	0.00
10	A₂	1589	1446	0.00
11	A₂	1004	914	0.00
12	A₂	93	85	0.00
13	B₁	3204	2916	32.90
14	B₁	1611	1466	18.27
15	B₁	1177	1071	0.38
16	B₁	486	443	0.91
17	B₁	174	158	0.18
18	B₂	3284	2988	12.97
19	B₂	3149	2866	2.67
20	B₂	1578	1436	6.94
21	B₂	1520	1384	9.95
22	B₂	1306	1189	5.90
23	B₂	1009	918	1.43
24	B₂	413	376	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.247
S2	0.000	0.000	1.366
C3	0.000	1.265	-1.058
C4	0.000	-1.265	-1.058
H5	0.000	2.140	-0.429
H6	0.000	-2.140	-0.429
H7	0.873	1.283	-1.704
H8	-0.873	1.283	-1.704
H9	-0.873	-1.283	-1.704
H10	0.873	-1.283	-1.704

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6133	1.5024	1.5024	2.1473	2.1473	2.1283	2.1283	2.1283	2.1283
S2	1.6133		2.7341	2.7341	2.7926	2.7926	3.4397	3.4397	3.4397	3.4397
C3	1.5024	2.7341		2.5302	1.0773	3.4623	1.0858	1.0858	2.7701	2.7701
C4	1.5024	2.7341	2.5302		3.4623	1.0773	2.7701	2.7701	1.0858	1.0858
H5	2.1473	2.7926	1.0773	3.4623		4.2792	1.7664	1.7664	3.7555	3.7555
H6	2.1473	2.7926	3.4623	1.0773	4.2792		3.7555	3.7555	1.7664	1.7664
H7	2.1283	3.4397	1.0858	2.7701	1.7664	3.7555		1.7452	3.1038	2.5667
H8	2.1283	3.4397	1.0858	2.7701	1.7664	3.7555	1.7452		2.5667	3.1038
H9	2.1283	3.4397	2.7701	1.0858	3.7555	1.7664	3.1038	2.5667		1.7452
H10	2.1283	3.4397	2.7701	1.0858	3.7555	1.7664	2.5667	3.1038	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.625	C1	C3	H7	109.577
C1	C3	H8	109.577	C1	C4	H6	111.625
C1	C4	H9	109.577	C1	C4	H10	109.577
S2	C1	C3	122.645	S2	C1	C4	122.645
C3	C1	C4	114.710	H5	C3	H7	109.494
H5	C3	H8	109.494	H6	C4	H9	109.494
H6	C4	H10	109.494	H7	C3	H8	106.959
H9	C4	H10	106.959

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HF/cc-pVTZ

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	0.061
2	S	-0.241
3	C	-0.247
4	C	-0.247
5	H	0.132
6	H	0.132
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.102

<r²>	114.286
(<r²>)^1/2	10.690

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)