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	hartrees
Energy at 0K	-515.863272
Energy at 298.15K	-515.869023
HF Energy	-515.863272
Nuclear repulsion energy	153.078135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3049	1.71
2	A₁	3040	2917	15.64
3	A₁	1492	1432	0.13
4	A₁	1392	1336	10.65
5	A₁	1304	1252	140.95
6	A₁	1023	981	3.67
7	A₁	725	696	0.43
8	A₁	374	359	0.58
9	A₂	3090	2965	0.00
10	A₂	1458	1399	0.00
11	A₂	913	876	0.00
12	A₂	40	39	0.00
13	B₁	3096	2971	13.54
14	B₁	1483	1423	27.04
15	B₁	1070	1027	0.14
16	B₁	447	429	2.54
17	B₁	149	143	1.36
18	B₂	3176	3047	7.94
19	B₂	3032	2910	1.30
20	B₂	1452	1394	9.59
21	B₂	1385	1329	29.67
22	B₂	1234	1184	8.69
23	B₂	930	893	1.93
24	B₂	389	373	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.258
S2	0.000	0.000	1.373
C3	0.000	1.262	-1.059
C4	0.000	-1.262	-1.059
H5	0.000	2.143	-0.422
H6	0.000	-2.143	-0.422
H7	0.877	1.287	-1.716
H8	-0.877	1.287	-1.716
H9	-0.877	-1.287	-1.716
H10	0.877	-1.287	-1.716

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6316	1.4944	1.4944	2.1488	2.1488	2.1333	2.1333	2.1333	2.1333
S2	1.6316		2.7404	2.7404	2.7951	2.7951	3.4598	3.4598	3.4598	3.4598
C3	1.4944	2.7404		2.5231	1.0877	3.4634	1.0960	1.0960	2.7740	2.7740
C4	1.4944	2.7404	2.5231		3.4634	1.0877	2.7740	2.7740	1.0960	1.0960
H5	2.1488	2.7951	1.0877	3.4634		4.2852	1.7825	1.7825	3.7692	3.7692
H6	2.1488	2.7951	3.4634	1.0877	4.2852		3.7692	3.7692	1.7825	1.7825
H7	2.1333	3.4598	1.0960	2.7740	1.7825	3.7692		1.7543	3.1148	2.5738
H8	2.1333	3.4598	1.0960	2.7740	1.7825	3.7692	1.7543		2.5738	3.1148
H9	2.1333	3.4598	2.7740	1.0960	3.7692	1.7825	3.1148	2.5738		1.7543
H10	2.1333	3.4598	2.7740	1.0960	3.7692	1.7825	2.5738	3.1148	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.682	C1	C3	H7	109.923
C1	C3	H8	109.923	C1	C4	H6	111.682
C1	C4	H9	109.923	C1	C4	H10	109.923
S2	C1	C3	122.417	S2	C1	C4	122.417
C3	C1	C4	115.165	H5	C3	H7	109.426
H5	C3	H8	109.426	H6	C4	H9	109.426
H6	C4	H10	109.426	H7	C3	H8	106.314
H9	C4	H10	106.314

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBE1PBE/TZVP

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	-0.126
2	S	-0.123
3	C	-0.298
4	C	-0.298
5	H	0.153
6	H	0.153
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135

<r²>	114.600
(<r²>)^1/2	10.705

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)