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	hartrees
Energy at 0K	-515.811038
Energy at 298.15K	-515.816701
HF Energy	-515.811038
Nuclear repulsion energy	151.921986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	3062	2.70
2	A₁	2955	2928	17.02
3	A₁	1444	1430	0.00
4	A₁	1340	1328	7.12
5	A₁	1249	1237	147.98
6	A₁	984	975	4.33
7	A₁	699	693	0.20
8	A₁	366	362	0.38
9	A₂	3000	2972	0.00
10	A₂	1411	1398	0.00
11	A₂	879	871	0.00
12	A₂	47	46	0.00
13	B₁	3006	2979	17.50
14	B₁	1436	1423	26.79
15	B₁	1028	1019	0.00
16	B₁	436	432	4.56
17	B₁	143	142	1.29
18	B₂	3089	3061	9.42
19	B₂	2947	2920	1.50
20	B₂	1406	1393	6.61
21	B₂	1330	1318	27.38
22	B₂	1190	1179	11.09
23	B₂	896	888	2.36
24	B₂	379	375	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.261
S2	0.000	0.000	1.384
C3	0.000	1.271	-1.067
C4	0.000	-1.271	-1.067
H5	0.000	2.159	-0.425
H6	0.000	-2.159	-0.425
H7	0.883	1.298	-1.731
H8	-0.883	1.298	-1.731
H9	-0.883	-1.298	-1.731
H10	0.883	-1.298	-1.731

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6452	1.5046	1.5046	2.1648	2.1648	2.1501	2.1501	2.1501	2.1501
S2	1.6452		2.7607	2.7607	2.8162	2.8162	3.4878	3.4878	3.4878	3.4878
C3	1.5046	2.7607		2.5414	1.0957	3.4889	1.1047	1.1047	2.7962	2.7962
C4	1.5046	2.7607	2.5414		3.4889	1.0957	2.7962	2.7962	1.1047	1.1047
H5	2.1648	2.8162	1.0957	3.4889		4.3171	1.7956	1.7956	3.7990	3.7990
H6	2.1648	2.8162	3.4889	1.0957	4.3171		3.7990	3.7990	1.7956	1.7956
H7	2.1501	3.4878	1.1047	2.7962	1.7956	3.7990		1.7652	3.1395	2.5963
H8	2.1501	3.4878	1.1047	2.7962	1.7956	3.7990	1.7652		2.5963	3.1395
H9	2.1501	3.4878	2.7962	1.1047	3.7990	1.7956	3.1395	2.5963		1.7652
H10	2.1501	3.4878	2.7962	1.1047	3.7990	1.7956	2.5963	3.1395	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.755	C1	C3	H7	110.041
C1	C3	H8	110.041	C1	C4	H6	111.755
C1	C4	H9	110.041	C1	C4	H10	110.041
S2	C1	C3	122.374	S2	C1	C4	122.374
C3	C1	C4	115.251	H5	C3	H7	109.387
H5	C3	H8	109.387	H6	C4	H9	109.387
H6	C4	H10	109.387	H7	C3	H8	106.067
H9	C4	H10	106.067

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBE/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	-0.287
2	S	-0.047
3	C	-0.283
4	C	-0.283
5	H	0.163
6	H	0.163
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.144

<r²>	116.284
(<r²>)^1/2	10.783

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)