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	hartrees
Energy at 0K	-516.030834
Energy at 298.15K	-516.036650
HF Energy	-516.030834
Nuclear repulsion energy	152.902128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3051	2.17
2	A₁	3032	2915	15.17
3	A₁	1486	1429	0.42
4	A₁	1386	1333	3.58
5	A₁	1299	1249	144.66
6	A₁	1021	981	3.86
7	A₁	719	691	0.32
8	A₁	369	355	0.66
9	A₂	3085	2966	0.00
10	A₂	1455	1399	0.00
11	A₂	909	874	0.00
12	A₂	79	76	0.00
13	B₁	3091	2972	12.86
14	B₁	1480	1423	19.33
15	B₁	1067	1025	0.16
16	B₁	449	432	1.51
17	B₁	159	153	0.90
18	B₂	3171	3049	7.27
19	B₂	3025	2908	1.57
20	B₂	1448	1392	5.45
21	B₂	1377	1324	18.78
22	B₂	1224	1177	10.54
23	B₂	926	890	2.08
24	B₂	385	370	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.373
C3	0.000	1.266	-1.060
C4	0.000	-1.266	-1.060
H5	0.000	2.150	-0.423
H6	0.000	-2.150	-0.423
H7	0.877	1.292	-1.719
H8	-0.877	1.292	-1.719
H9	-0.877	-1.292	-1.719
H10	0.877	-1.292	-1.719

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6269	1.5005	1.5005	2.1566	2.1566	2.1410	2.1410	2.1410	2.1410
S2	1.6269		2.7420	2.7420	2.8010	2.8010	3.4637	3.4637	3.4637	3.4637
C3	1.5005	2.7420		2.5320	1.0896	3.4749	1.0979	1.0979	2.7831	2.7831
C4	1.5005	2.7420	2.5320		3.4749	1.0896	2.7831	2.7831	1.0979	1.0979
H5	2.1566	2.8010	1.0896	3.4749		4.3000	1.7854	1.7854	3.7809	3.7809
H6	2.1566	2.8010	3.4749	1.0896	4.3000		3.7809	3.7809	1.7854	1.7854
H7	2.1410	3.4637	1.0979	2.7831	1.7854	3.7809		1.7547	3.1227	2.5831
H8	2.1410	3.4637	1.0979	2.7831	1.7854	3.7809	1.7547		2.5831	3.1227
H9	2.1410	3.4637	2.7831	1.0979	3.7809	1.7854	3.1227	2.5831		1.7547
H10	2.1410	3.4637	2.7831	1.0979	3.7809	1.7854	2.5831	3.1227	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.763	C1	C3	H7	110.002
C1	C3	H8	110.002	C1	C4	H6	111.763
C1	C4	H9	110.002	C1	C4	H10	110.002
S2	C1	C3	122.462	S2	C1	C4	122.462
C3	C1	C4	115.076	H5	C3	H7	109.410
H5	C3	H8	109.410	H6	C4	H9	109.410
H6	C4	H10	109.410	H7	C3	H8	106.092
H9	C4	H10	106.092

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.257
2	S	-0.286
3	C	-0.493
4	C	-0.493
5	H	0.178
6	H	0.178
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165

<r²>	114.488
(<r²>)^1/2	10.700

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)