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	hartrees
Energy at 0K	-516.124430
Energy at 298.15K
HF Energy	-516.124430
Nuclear repulsion energy	153.250874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3028	2.62
2	A₁	3041	2908	17.54
3	A₁	1494	1428	0.35
4	A₁	1405	1343	2.89
5	A₁	1323	1265	151.44
6	A₁	1029	984	3.66
7	A₁	725	693	0.20
8	A₁	383	366	0.72
9	A₂	3094	2957	0.00
10	A₂	1476	1411	0.00
11	A₂	932	891	0.00
12	A₂	33i	32i	0.00
13	B₁	3100	2963	15.85
14	B₁	1500	1434	20.97
15	B₁	1088	1040	0.00
16	B₁	469	448	1.76
17	B₁	134	128	0.76
18	B₂	3166	3026	8.85
19	B₂	3035	2902	1.89
20	B₂	1456	1392	8.99
21	B₂	1397	1336	20.68
22	B₂	1227	1173	7.52
23	B₂	937	896	2.79
24	B₂	392	375	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.250
S2	0.000	0.000	1.371
C3	0.000	1.262	-1.061
C4	0.000	-1.262	-1.061
H5	0.000	2.144	-0.429
H6	0.000	-2.144	-0.429
H7	0.877	1.279	-1.713
H8	-0.877	1.279	-1.713
H9	-0.877	-1.279	-1.713
H10	0.877	-1.279	-1.713

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6210	1.5000	1.5000	2.1516	2.1516	2.1320	2.1320	2.1320	2.1320
S2	1.6210		2.7401	2.7401	2.7995	2.7995	3.4521	3.4521	3.4521	3.4521
C3	1.5000	2.7401		2.5231	1.0857	3.4639	1.0928	1.0928	2.7653	2.7653
C4	1.5000	2.7401	2.5231		3.4639	1.0857	2.7653	2.7653	1.0928	1.0928
H5	2.1516	2.7995	1.0857	3.4639		4.2882	1.7797	1.7797	3.7595	3.7595
H6	2.1516	2.7995	3.4639	1.0857	4.2882		3.7595	3.7595	1.7797	1.7797
H7	2.1320	3.4521	1.0928	2.7653	1.7797	3.7595		1.7537	3.1009	2.5574
H8	2.1320	3.4521	1.0928	2.7653	1.7797	3.7595	1.7537		2.5574	3.1009
H9	2.1320	3.4521	2.7653	1.0928	3.7595	1.7797	3.1009	2.5574		1.7537
H10	2.1320	3.4521	2.7653	1.0928	3.7595	1.7797	2.5574	3.1009	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.627	C1	C3	H7	109.627
C1	C3	H8	109.627	C1	C4	H6	111.627
C1	C4	H9	109.627	C1	C4	H10	109.627
S2	C1	C3	122.748	S2	C1	C4	122.748
C3	C1	C4	114.504	H5	C3	H7	109.559
H5	C3	H8	109.559	H6	C4	H9	109.559
H6	C4	H10	109.559	H7	C3	H8	106.719
H9	C4	H10	106.719

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: wB97X-D/cc-pVTZ

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	0.003
2	S	-0.184
3	C	-0.217
4	C	-0.217
5	H	0.114
6	H	0.114
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097

<r²>	114.331
(<r²>)^1/2	10.693

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)