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	hartrees
Energy at 0K	-516.060162
Energy at 298.15K
HF Energy	-516.060162
Nuclear repulsion energy	152.632509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3033	2.42
2	A₁	3051	2906	20.04
3	A₁	1499	1428	0.16
4	A₁	1410	1343	8.75
5	A₁	1325	1262	154.34
6	A₁	1029	981	3.97
7	A₁	724	690	0.46
8	A₁	387	369	0.39
9	A₂	3111	2963	0.00
10	A₂	1479	1409	0.00
11	A₂	929	885	0.00
12	A₂	61i	58i	0.00
13	B₁	3117	2969	16.48
14	B₁	1504	1432	28.80
15	B₁	1084	1033	0.22
16	B₁	464	442	2.30
17	B₁	126	120	1.05
18	B₂	3183	3032	8.80
19	B₂	3044	2900	3.34
20	B₂	1462	1392	11.48
21	B₂	1403	1336	24.41
22	B₂	1229	1171	6.93
23	B₂	938	894	1.36
24	B₂	396	377	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.250
S2	0.000	0.000	1.378
C3	0.000	1.266	-1.066
C4	0.000	-1.266	-1.066
H5	0.000	2.153	-0.434
H6	0.000	-2.153	-0.434
H7	0.880	1.284	-1.720
H8	-0.880	1.284	-1.720
H9	-0.880	-1.284	-1.720
H10	0.880	-1.284	-1.720

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6285	1.5060	1.5060	2.1611	2.1611	2.1408	2.1408	2.1408	2.1408
S2	1.6285		2.7528	2.7528	2.8142	2.8142	3.4673	3.4673	3.4673	3.4673
C3	1.5060	2.7528		2.5314	1.0900	3.4770	1.0968	1.0968	2.7752	2.7752
C4	1.5060	2.7528	2.5314		3.4770	1.0900	2.7752	2.7752	1.0968	1.0968
H5	2.1611	2.8142	1.0900	3.4770		4.3065	1.7850	1.7850	3.7739	3.7739
H6	2.1611	2.8142	3.4770	1.0900	4.3065		3.7739	3.7739	1.7850	1.7850
H7	2.1408	3.4673	1.0968	2.7752	1.7850	3.7739		1.7610	3.1132	2.5672
H8	2.1408	3.4673	1.0968	2.7752	1.7850	3.7739	1.7610		2.5672	3.1132
H9	2.1408	3.4673	2.7752	1.0968	3.7739	1.7850	3.1132	2.5672		1.7610
H10	2.1408	3.4673	2.7752	1.0968	3.7739	1.7850	2.5672	3.1132	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.707	C1	C3	H7	109.677
C1	C3	H8	109.677	C1	C4	H6	111.707
C1	C4	H9	109.677	C1	C4	H10	109.677
S2	C1	C3	122.812	S2	C1	C4	122.812
C3	C1	C4	114.377	H5	C3	H7	109.429
H5	C3	H8	109.429	H6	C4	H9	109.429
H6	C4	H10	109.429	H7	C3	H8	106.795
H9	C4	H10	106.795

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: wB97X-D/cc-pVDZ

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	0.060
2	S	-0.210
3	C	-0.474
4	C	-0.474
5	H	0.196
6	H	0.196
7	H	0.177
8	H	0.177
9	H	0.177
10	H	0.177

<r²>	115.312
(<r²>)^1/2	10.738

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)