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	hartrees
Energy at 0K	-515.837655
Energy at 298.15K	-515.843507
HF Energy	-515.837655
Nuclear repulsion energy	152.676344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3067	1.65
2	A₁	3040	2924	17.41
3	A₁	1470	1414	1.63
4	A₁	1368	1315	8.52
5	A₁	1302	1252	145.60
6	A₁	1021	981	2.12
7	A₁	730	702	0.35
8	A₁	377	362	0.78
9	A₂	3098	2979	0.00
10	A₂	1431	1376	0.00
11	A₂	895	861	0.00
12	A₂	79	76	0.00
13	B₁	3105	2985	12.10
14	B₁	1458	1402	20.24
15	B₁	1049	1008	0.18
16	B₁	451	434	2.21
17	B₁	165	158	0.68
18	B₂	3188	3066	6.98
19	B₂	3033	2917	1.18
20	B₂	1424	1370	9.10
21	B₂	1368	1316	28.18
22	B₂	1238	1190	4.26
23	B₂	926	890	2.26
24	B₂	390	375	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.375
C3	0.000	1.266	-1.060
C4	0.000	-1.266	-1.060
H5	0.000	2.150	-0.417
H6	0.000	-2.150	-0.417
H7	0.881	1.290	-1.722
H8	-0.881	1.290	-1.722
H9	-0.881	-1.290	-1.722
H10	0.881	-1.290	-1.722

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6361	1.4971	1.4971	2.1552	2.1552	2.1387	2.1387	2.1387	2.1387
S2	1.6361		2.7450	2.7450	2.7986	2.7986	3.4686	3.4686	3.4686	3.4686
C3	1.4971	2.7450		2.5312	1.0934	3.4752	1.1020	1.1020	2.7826	2.7826
C4	1.4971	2.7450	2.5312		3.4752	1.0934	2.7826	2.7826	1.1020	1.1020
H5	2.1552	2.7986	1.0934	3.4752		4.2990	1.7940	1.7940	3.7824	3.7824
H6	2.1552	2.7986	3.4752	1.0934	4.2990		3.7824	3.7824	1.7940	1.7940
H7	2.1387	3.4686	1.1020	2.7826	1.7940	3.7824		1.7624	3.1238	2.5792
H8	2.1387	3.4686	1.1020	2.7826	1.7940	3.7824	1.7624		2.5792	3.1238
H9	2.1387	3.4686	2.7826	1.1020	3.7824	1.7940	3.1238	2.5792		1.7624
H10	2.1387	3.4686	2.7826	1.1020	3.7824	1.7940	2.5792	3.1238	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.652	C1	C3	H7	109.814
C1	C3	H8	109.814	C1	C4	H6	111.652
C1	C4	H9	109.814	C1	C4	H10	109.814
S2	C1	C3	122.289	S2	C1	C4	122.289
C3	C1	C4	115.421	H5	C3	H7	109.609
H5	C3	H8	109.609	H6	C4	H9	109.609
H6	C4	H10	109.609	H7	C3	H8	106.195
H9	C4	H10	106.195

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBE1PBE/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.260
2	S	-0.171
3	C	0.359
4	C	0.359
5	H	-0.136
6	H	-0.136
7	H	-0.004
8	H	-0.004
9	H	-0.004
10	H	-0.004

<r²>	115.145
(<r²>)^1/2	10.731

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)