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	hartrees
Energy at 0K	-516.143033
Energy at 298.15K	-516.148869
HF Energy	-516.143033
Nuclear repulsion energy	152.004533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3063	2.40
2	A₁	3017	2927	22.28
3	A₁	1468	1425	0.08
4	A₁	1376	1335	3.84
5	A₁	1282	1244	139.03
6	A₁	1013	983	5.23
7	A₁	711	690	0.40
8	A₁	378	367	0.71
9	A₂	3060	2969	0.00
10	A₂	1437	1394	0.00
11	A₂	903	876	0.00
12	A₂	75	73	0.00
13	B₁	3067	2976	17.60
14	B₁	1462	1419	18.12
15	B₁	1052	1021	0.38
16	B₁	451	438	2.10
17	B₁	163	159	0.55
18	B₂	3155	3061	8.78
19	B₂	3008	2919	1.66
20	B₂	1430	1388	7.09
21	B₂	1368	1328	20.76
22	B₂	1218	1182	7.25
23	B₂	926	899	2.99
24	B₂	390	379	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.383
C3	0.000	1.272	-1.067
C4	0.000	-1.272	-1.067
H5	0.000	2.157	-0.424
H6	0.000	-2.157	-0.424
H7	0.882	1.297	-1.728
H8	-0.882	1.297	-1.728
H9	-0.882	-1.297	-1.728
H10	0.882	-1.297	-1.728

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6439	1.5052	1.5052	2.1632	2.1632	2.1473	2.1473	2.1473	2.1473
S2	1.6439		2.7597	2.7597	2.8139	2.8139	3.4836	3.4836	3.4836	3.4836
C3	1.5052	2.7597		2.5434	1.0937	3.4883	1.1026	1.1026	2.7952	2.7952
C4	1.5052	2.7597	2.5434		3.4883	1.0937	2.7952	2.7952	1.1026	1.1026
H5	2.1632	2.8139	1.0937	3.4883		4.3140	1.7935	1.7935	3.7956	3.7956
H6	2.1632	2.8139	3.4883	1.0937	4.3140		3.7956	3.7956	1.7935	1.7935
H7	2.1473	3.4836	1.1026	2.7952	1.7935	3.7956		1.7639	3.1368	2.5939
H8	2.1473	3.4836	1.1026	2.7952	1.7935	3.7956	1.7639		2.5939	3.1368
H9	2.1473	3.4836	2.7952	1.1026	3.7956	1.7935	3.1368	2.5939		1.7639
H10	2.1473	3.4836	2.7952	1.1026	3.7956	1.7935	2.5939	3.1368	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.697	C1	C3	H7	109.891
C1	C3	H8	109.891	C1	C4	H6	111.697
C1	C4	H9	109.891	C1	C4	H10	109.891
S2	C1	C3	122.346	S2	C1	C4	122.346
C3	C1	C4	115.308	H5	C3	H7	109.486
H5	C3	H8	109.486	H6	C4	H9	109.486
H6	C4	H10	109.486	H7	C3	H8	106.239
H9	C4	H10	106.239

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3LYP/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	-0.227
2	S	-0.184
3	C	0.767
4	C	0.767
5	H	-0.277
6	H	-0.277
7	H	-0.142
8	H	-0.142
9	H	-0.142
10	H	-0.142

<r²>	116.287
(<r²>)^1/2	10.784

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)