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	hartrees
Energy at 0K	-516.099626
Energy at 298.15K	-516.105442
HF Energy	-516.099626
Nuclear repulsion energy	152.962766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3062	1.95
2	A₁	3050	2922	18.38
3	A₁	1472	1410	1.87
4	A₁	1368	1310	9.14
5	A₁	1307	1252	141.21
6	A₁	1018	975	1.80
7	A₁	730	699	0.29
8	A₁	369	353	0.69
9	A₂	3107	2976	0.00
10	A₂	1435	1374	0.00
11	A₂	895	857	0.00
12	A₂	72	69	0.00
13	B₁	3113	2982	13.79
14	B₁	1459	1398	19.39
15	B₁	1047	1003	0.27
16	B₁	447	428	2.07
17	B₁	160	154	0.65
18	B₂	3196	3061	8.08
19	B₂	3043	2915	1.48
20	B₂	1426	1366	7.65
21	B₂	1369	1312	26.80
22	B₂	1237	1185	4.55
23	B₂	924	885	2.46
24	B₂	386	370	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.260
S2	0.000	0.000	1.373
C3	0.000	1.264	-1.059
C4	0.000	-1.264	-1.059
H5	0.000	2.145	-0.416
H6	0.000	-2.145	-0.416
H7	0.879	1.288	-1.718
H8	-0.879	1.288	-1.718
H9	-0.879	-1.288	-1.718
H10	0.879	-1.288	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6323	1.4953	1.4953	2.1508	2.1508	2.1350	2.1350	2.1350	2.1350
S2	1.6323		2.7402	2.7402	2.7930	2.7930	3.4616	3.4616	3.4616	3.4616
C3	1.4953	2.7402		2.5279	1.0906	3.4691	1.0991	1.0991	2.7786	2.7786
C4	1.4953	2.7402	2.5279		3.4691	1.0906	2.7786	2.7786	1.0991	1.0991
H5	2.1508	2.7930	1.0906	3.4691		4.2902	1.7894	1.7894	3.7756	3.7756
H6	2.1508	2.7930	3.4691	1.0906	4.2902		3.7756	3.7756	1.7894	1.7894
H7	2.1350	3.4616	1.0991	2.7786	1.7894	3.7756		1.7583	3.1192	2.5763
H8	2.1350	3.4616	1.0991	2.7786	1.7894	3.7756	1.7583		2.5763	3.1192
H9	2.1350	3.4616	2.7786	1.0991	3.7756	1.7894	3.1192	2.5763		1.7583
H10	2.1350	3.4616	2.7786	1.0991	3.7756	1.7894	2.5763	3.1192	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.598	C1	C3	H7	109.820
C1	C3	H8	109.820	C1	C4	H6	111.598
C1	C4	H9	109.820	C1	C4	H10	109.820
S2	C1	C3	122.298	S2	C1	C4	122.298
C3	C1	C4	115.405	H5	C3	H7	109.607
H5	C3	H8	109.607	H6	C4	H9	109.607
H6	C4	H10	109.607	H7	C3	H8	106.245
H9	C4	H10	106.245

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B1B95/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	-0.364
2	S	-0.140
3	C	0.571
4	C	0.571
5	H	-0.207
6	H	-0.207
7	H	-0.056
8	H	-0.056
9	H	-0.056
10	H	-0.056

<r²>	114.751
(<r²>)^1/2	10.712

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)