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	hartrees
Energy at 0K	-516.105111
Energy at 298.15K
HF Energy	-516.105111
Nuclear repulsion energy	152.895079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3029	3.19
2	A₁	3038	2906	17.32
3	A₁	1495	1430	0.62
4	A₁	1401	1340	6.96
5	A₁	1323	1266	161.55
6	A₁	1029	984	3.80
7	A₁	725	693	0.33
8	A₁	385	369	0.46
9	A₂	3093	2958	0.00
10	A₂	1472	1408	0.00
11	A₂	925	884	0.00
12	A₂	51i	49i	0.00
13	B₁	3100	2965	20.32
14	B₁	1497	1432	29.00
15	B₁	1081	1034	0.00
16	B₁	466	446	3.73
17	B₁	134	128	1.05
18	B₂	3165	3027	9.59
19	B₂	3032	2900	2.22
20	B₂	1457	1394	9.02
21	B₂	1395	1334	22.49
22	B₂	1229	1175	7.95
23	B₂	935	895	1.12
24	B₂	396	379	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.250
S2	0.000	0.000	1.375
C3	0.000	1.264	-1.064
C4	0.000	-1.264	-1.064
H5	0.000	2.149	-0.431
H6	0.000	-2.149	-0.431
H7	0.879	1.281	-1.717
H8	-0.879	1.281	-1.717
H9	-0.879	-1.281	-1.717
H10	0.879	-1.281	-1.717

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6249	1.5035	1.5035	2.1568	2.1568	2.1373	2.1373	2.1373	2.1373
S2	1.6249		2.7472	2.7472	2.8076	2.8076	3.4608	3.4608	3.4608	3.4608
C3	1.5035	2.7472		2.5277	1.0882	3.4712	1.0955	1.0955	2.7709	2.7709
C4	1.5035	2.7472	2.5277		3.4712	1.0882	2.7709	2.7709	1.0955	1.0955
H5	2.1568	2.8076	1.0882	3.4712		4.2984	1.7831	1.7831	3.7676	3.7676
H6	2.1568	2.8076	3.4712	1.0882	4.2984		3.7676	3.7676	1.7831	1.7831
H7	2.1373	3.4608	1.0955	2.7709	1.7831	3.7676		1.7589	3.1082	2.5627
H8	2.1373	3.4608	1.0955	2.7709	1.7831	3.7676	1.7589		2.5627	3.1082
H9	2.1373	3.4608	2.7709	1.0955	3.7676	1.7831	3.1082	2.5627		1.7589
H10	2.1373	3.4608	2.7709	1.0955	3.7676	1.7831	2.5627	3.1082	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.652	C1	C3	H7	109.649
C1	C3	H8	109.649	C1	C4	H6	111.652
C1	C4	H9	109.649	C1	C4	H10	109.649
S2	C1	C3	122.796	S2	C1	C4	122.796
C3	C1	C4	114.409	H5	C3	H7	109.483
H5	C3	H8	109.483	H6	C4	H9	109.483
H6	C4	H10	109.483	H7	C3	H8	106.801
H9	C4	H10	106.801

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: wB97X-D/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	-0.273
2	S	-0.056
3	C	-0.281
4	C	-0.281
5	H	0.164
6	H	0.164
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141

<r²>	115.007
(<r²>)^1/2	10.724

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)