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	hartrees
Energy at 0K	-516.170743
Energy at 298.15K	-516.176524
HF Energy	-516.170743
Nuclear repulsion energy	152.427256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3040	3.18
2	A₁	3015	2915	20.16
3	A₁	1494	1444	0.05
4	A₁	1399	1352	4.85
5	A₁	1288	1245	147.83
6	A₁	1016	982	7.41
7	A₁	707	684	0.45
8	A₁	377	365	0.46
9	A₂	3053	2951	0.00
10	A₂	1466	1418	0.00
11	A₂	919	889	0.00
12	A₂	56	55	0.00
13	B₁	3060	2958	23.55
14	B₁	1490	1440	25.52
15	B₁	1072	1037	0.04
16	B₁	450	435	3.84
17	B₁	149	144	0.85
18	B₂	3143	3038	10.59
19	B₂	3007	2907	1.72
20	B₂	1461	1412	6.48
21	B₂	1387	1341	19.26
22	B₂	1215	1174	10.39
23	B₂	929	898	1.90
24	B₂	391	378	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.257
S2	0.000	0.000	1.379
C3	0.000	1.269	-1.065
C4	0.000	-1.269	-1.065
H5	0.000	2.152	-0.430
H6	0.000	-2.152	-0.430
H7	0.878	1.295	-1.722
H8	-0.878	1.295	-1.722
H9	-0.878	-1.295	-1.722
H10	0.878	-1.295	-1.722

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6361	1.5047	1.5047	2.1587	2.1587	2.1432	2.1432	2.1432	2.1432
S2	1.6361		2.7544	2.7544	2.8112	2.8112	3.4733	3.4733	3.4733	3.4733
C3	1.5047	2.7544		2.5379	1.0878	3.4793	1.0966	1.0966	2.7881	2.7881
C4	1.5047	2.7544	2.5379		3.4793	1.0878	2.7881	2.7881	1.0966	1.0966
H5	2.1587	2.8112	1.0878	3.4793		4.3036	1.7819	1.7819	3.7838	3.7838
H6	2.1587	2.8112	3.4793	1.0878	4.3036		3.7838	3.7838	1.7819	1.7819
H7	2.1432	3.4733	1.0966	2.7881	1.7819	3.7838		1.7560	3.1284	2.5891
H8	2.1432	3.4733	1.0966	2.7881	1.7819	3.7838	1.7560		2.5891	3.1284
H9	2.1432	3.4733	2.7881	1.0966	3.7838	1.7819	3.1284	2.5891		1.7560
H10	2.1432	3.4733	2.7881	1.0966	3.7838	1.7819	2.5891	3.1284	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.745	C1	C3	H7	109.962
C1	C3	H8	109.962	C1	C4	H6	111.745
C1	C4	H9	109.962	C1	C4	H10	109.962
S2	C1	C3	122.506	S2	C1	C4	122.506
C3	C1	C4	114.989	H5	C3	H7	109.321
H5	C3	H8	109.321	H6	C4	H9	109.321
H6	C4	H10	109.321	H7	C3	H8	106.383
H9	C4	H10	106.383

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/6-311G**

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	-0.271
2	S	-0.057
3	C	-0.244
4	C	-0.244
5	H	0.151
6	H	0.151
7	H	0.129
8	H	0.129
9	H	0.129
10	H	0.129

<r²>	115.823
(<r²>)^1/2	10.762

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)