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	hartrees
Energy at 0K	-516.035612
Energy at 298.15K	-516.041336
HF Energy	-516.035612
Nuclear repulsion energy	150.699430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3078	3.21
2	A₁	2934	2939	24.42
3	A₁	1423	1426	0.00
4	A₁	1335	1338	1.24
5	A₁	1234	1236	116.70
6	A₁	976	977	5.17
7	A₁	684	685	0.11
8	A₁	364	364	0.49
9	A₂	2972	2977	0.00
10	A₂	1395	1397	0.00
11	A₂	882	883	0.00
12	A₂	79	79	0.00
13	B₁	2979	2984	23.02
14	B₁	1419	1421	15.98
15	B₁	1025	1027	0.19
16	B₁	433	433	1.59
17	B₁	158	159	1.41
18	B₂	3072	3077	11.28
19	B₂	2926	2931	3.23
20	B₂	1387	1389	5.01
21	B₂	1324	1326	12.48
22	B₂	1173	1174	15.21
23	B₂	892	894	4.14
24	B₂	377	377	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.263
S2	0.000	0.000	1.396
C3	0.000	1.281	-1.076
C4	0.000	-1.281	-1.076
H5	0.000	2.176	-0.431
H6	0.000	-2.176	-0.431
H7	0.888	1.309	-1.746
H8	-0.888	1.309	-1.746
H9	-0.888	-1.309	-1.746
H10	0.888	-1.309	-1.746

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6586	1.5167	1.5167	2.1829	2.1829	2.1684	2.1684	2.1684	2.1684
S2	1.6586		2.7833	2.7833	2.8412	2.8412	3.5174	3.5174	3.5174	3.5174
C3	1.5167	2.7833		2.5613	1.1037	3.5167	1.1132	1.1132	2.8189	2.8189
C4	1.5167	2.7833	2.5613		3.5167	1.1037	2.8189	2.8189	1.1132	1.1132
H5	2.1829	2.8412	1.1037	3.5167		4.3529	1.8085	1.8085	3.8299	3.8299
H6	2.1829	2.8412	3.5167	1.1037	4.3529		3.8299	3.8299	1.8085	1.8085
H7	2.1684	3.5174	1.1132	2.8189	1.8085	3.8299		1.7767	3.1643	2.6185
H8	2.1684	3.5174	1.1132	2.8189	1.8085	3.8299	1.7767		2.6185	3.1643
H9	2.1684	3.5174	2.8189	1.1132	3.8299	1.8085	3.1643	2.6185		1.7767
H10	2.1684	3.5174	2.8189	1.1132	3.8299	1.8085	2.6185	3.1643	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.861	C1	C3	H7	110.137
C1	C3	H8	110.137	C1	C4	H6	111.861
C1	C4	H9	110.137	C1	C4	H10	110.137
S2	C1	C3	122.394	S2	C1	C4	122.394
C3	C1	C4	115.212	H5	C3	H7	109.325
H5	C3	H8	109.325	H6	C4	H9	109.325
H6	C4	H10	109.325	H7	C3	H8	105.875
H9	C4	H10	105.875

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: BLYP/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	-0.173
2	S	-0.150
3	C	0.078
4	C	0.078
5	H	0.024
6	H	0.024
7	H	0.030
8	H	0.030
9	H	0.030
10	H	0.030

<r²>	117.543
(<r²>)^1/2	10.842

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)