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	hartrees
Energy at 0K	-516.026986
Energy at 298.15K	-516.032712
HF Energy	-516.026986
Nuclear repulsion energy	152.537400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3052	1.91
2	A₁	3038	2917	19.48
3	A₁	1493	1433	0.00
4	A₁	1395	1339	9.97
5	A₁	1298	1247	147.78
6	A₁	1018	978	4.42
7	A₁	718	689	0.45
8	A₁	376	361	0.39
9	A₂	3092	2969	0.00
10	A₂	1463	1405	0.00
11	A₂	912	875	0.00
12	A₂	40	39	0.00
13	B₁	3098	2975	14.61
14	B₁	1487	1428	27.15
15	B₁	1067	1025	0.14
16	B₁	448	430	2.76
17	B₁	144	139	1.01
18	B₂	3177	3050	8.64
19	B₂	3031	2910	2.62
20	B₂	1455	1397	9.02
21	B₂	1386	1331	26.53
22	B₂	1225	1176	8.93
23	B₂	928	891	1.69
24	B₂	389	374	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.257
S2	0.000	0.000	1.378
C3	0.000	1.267	-1.064
C4	0.000	-1.267	-1.064
H5	0.000	2.152	-0.428
H6	0.000	-2.152	-0.428
H7	0.879	1.293	-1.722
H8	-0.879	1.293	-1.722
H9	-0.879	-1.293	-1.722
H10	0.879	-1.293	-1.722

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6348	1.5022	1.5022	2.1588	2.1588	2.1422	2.1422	2.1422	2.1422
S2	1.6348		2.7510	2.7510	2.8092	2.8092	3.4714	3.4714	3.4714	3.4714
C3	1.5022	2.7510		2.5339	1.0901	3.4777	1.0981	1.0981	2.7850	2.7850
C4	1.5022	2.7510	2.5339		3.4777	1.0901	2.7850	2.7850	1.0981	1.0981
H5	2.1588	2.8092	1.0901	3.4777		4.3041	1.7849	1.7849	3.7832	3.7832
H6	2.1588	2.8092	3.4777	1.0901	4.3041		3.7832	3.7832	1.7849	1.7849
H7	2.1422	3.4714	1.0981	2.7850	1.7849	3.7832		1.7581	3.1263	2.5851
H8	2.1422	3.4714	1.0981	2.7850	1.7849	3.7832	1.7581		2.5851	3.1263
H9	2.1422	3.4714	2.7850	1.0981	3.7832	1.7849	3.1263	2.5851		1.7581
H10	2.1422	3.4714	2.7850	1.0981	3.7832	1.7849	2.5851	3.1263	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.786	C1	C3	H7	109.965
C1	C3	H8	109.965	C1	C4	H6	111.786
C1	C4	H9	109.965	C1	C4	H10	109.965
S2	C1	C3	122.500	S2	C1	C4	122.500
C3	C1	C4	115.000	H5	C3	H7	109.310
H5	C3	H8	109.310	H6	C4	H9	109.310
H6	C4	H10	109.310	H7	C3	H8	106.354
H9	C4	H10	106.354

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B3PW91/6-31+G**

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	0.144
2	S	-0.257
3	C	-0.505
4	C	-0.505
5	H	0.199
6	H	0.199
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182

<r²>	115.384
(<r²>)^1/2	10.742

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)