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	hartrees
Energy at 0K	-515.828566
Energy at 298.15K	-515.834399
HF Energy	-515.828566
Nuclear repulsion energy	152.625225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3072	1.07
2	A₁	3046	2929	15.45
3	A₁	1469	1413	1.99
4	A₁	1367	1315	9.96
5	A₁	1308	1258	135.82
6	A₁	1019	980	1.60
7	A₁	731	703	0.24
8	A₁	373	358	0.64
9	A₂	3109	2989	0.00
10	A₂	1431	1376	0.00
11	A₂	899	864	0.00
12	A₂	81	78	0.00
13	B₁	3115	2995	11.27
14	B₁	1456	1400	22.98
15	B₁	1054	1014	0.31
16	B₁	447	430	2.27
17	B₁	161	155	1.48
18	B₂	3194	3071	5.53
19	B₂	3039	2922	1.82
20	B₂	1423	1368	8.82
21	B₂	1369	1316	25.38
22	B₂	1237	1189	7.96
23	B₂	923	888	1.62
24	B₂	389	374	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.259
S2	0.000	0.000	1.375
C3	0.000	1.266	-1.060
C4	0.000	-1.266	-1.060
H5	0.000	2.152	-0.417
H6	0.000	-2.152	-0.417
H7	0.883	1.292	-1.723
H8	-0.883	1.292	-1.723
H9	-0.883	-1.292	-1.723
H10	0.883	-1.292	-1.723

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6344	1.4979	1.4979	2.1581	2.1581	2.1426	2.1426	2.1426	2.1426
S2	1.6344		2.7448	2.7448	2.8006	2.8006	3.4709	3.4709	3.4709	3.4709
C3	1.4979	2.7448		2.5313	1.0958	3.4781	1.1040	1.1040	2.7854	2.7854
C4	1.4979	2.7448	2.5313		3.4781	1.0958	2.7854	2.7854	1.1040	1.1040
H5	2.1581	2.8006	1.0958	3.4781		4.3048	1.7962	1.7962	3.7878	3.7878
H6	2.1581	2.8006	3.4781	1.0958	4.3048		3.7878	3.7878	1.7962	1.7962
H7	2.1426	3.4709	1.1040	2.7854	1.7962	3.7878		1.7653	3.1290	2.5835
H8	2.1426	3.4709	1.1040	2.7854	1.7962	3.7878	1.7653		2.5835	3.1290
H9	2.1426	3.4709	2.7854	1.1040	3.7878	1.7962	3.1290	2.5835		1.7653
H10	2.1426	3.4709	2.7854	1.1040	3.7878	1.7962	2.5835	3.1290	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.684	C1	C3	H7	109.940
C1	C3	H8	109.940	C1	C4	H6	111.684
C1	C4	H9	109.940	C1	C4	H10	109.940
S2	C1	C3	122.337	S2	C1	C4	122.337
C3	C1	C4	115.326	H5	C3	H7	109.479
H5	C3	H8	109.479	H6	C4	H9	109.479
H6	C4	H10	109.479	H7	C3	H8	106.164
H9	C4	H10	106.164

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBE1PBE/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	-0.239
2	S	-0.143
3	C	-0.009
4	C	-0.009
5	H	0.065
6	H	0.065
7	H	0.067
8	H	0.067
9	H	0.067
10	H	0.067

<r²>	114.833
(<r²>)^1/2	10.716

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)