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	hartrees
Energy at 0K	-515.751482
Energy at 298.15K	-515.757165
HF Energy	-515.751482
Nuclear repulsion energy	151.592720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	3060	2.25
2	A₁	2969	2920	16.94
3	A₁	1472	1448	0.05
4	A₁	1370	1348	5.86
5	A₁	1264	1243	133.09
6	A₁	995	978	3.98
7	A₁	700	689	0.41
8	A₁	367	361	0.52
9	A₂	3016	2966	0.00
10	A₂	1442	1418	0.00
11	A₂	894	879	0.00
12	A₂	64	63	0.00
13	B₁	3022	2972	16.11
14	B₁	1466	1442	23.76
15	B₁	1045	1028	0.63
16	B₁	433	425	2.33
17	B₁	144	142	1.50
18	B₂	3110	3058	8.79
19	B₂	2961	2912	1.38
20	B₂	1437	1413	5.24
21	B₂	1360	1337	22.99
22	B₂	1200	1181	13.32
23	B₂	908	893	2.05
24	B₂	379	372	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.260
S2	0.000	0.000	1.387
C3	0.000	1.272	-1.070
C4	0.000	-1.272	-1.070
H5	0.000	2.165	-0.429
H6	0.000	-2.165	-0.429
H7	0.884	1.301	-1.735
H8	-0.884	1.301	-1.735
H9	-0.884	-1.301	-1.735
H10	0.884	-1.301	-1.735

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6478	1.5080	1.5080	2.1713	2.1713	2.1561	2.1561	2.1561	2.1561
S2	1.6478		2.7669	2.7669	2.8258	2.8258	3.4964	3.4964	3.4964	3.4964
C3	1.5080	2.7669		2.5450	1.0985	3.4965	1.1073	1.1073	2.8011	2.8011
C4	1.5080	2.7669	2.5450		3.4965	1.0985	2.8011	2.8011	1.1073	1.1073
H5	2.1713	2.8258	1.0985	3.4965		4.3296	1.7988	1.7988	3.8076	3.8076
H6	2.1713	2.8258	3.4965	1.0985	4.3296		3.8076	3.8076	1.7988	1.7988
H7	2.1561	3.4964	1.1073	2.8011	1.7988	3.8076		1.7687	3.1456	2.6012
H8	2.1561	3.4964	1.1073	2.8011	1.7988	3.8076	1.7687		2.6012	3.1456
H9	2.1561	3.4964	2.8011	1.1073	3.8076	1.7988	3.1456	2.6012		1.7687
H10	2.1561	3.4964	2.8011	1.1073	3.8076	1.7988	2.6012	3.1456	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.868	C1	C3	H7	110.123
C1	C3	H8	110.123	C1	C4	H6	111.868
C1	C4	H9	110.123	C1	C4	H10	110.123
S2	C1	C3	122.451	S2	C1	C4	122.451
C3	C1	C4	115.098	H5	C3	H7	109.273
H5	C3	H8	109.273	H6	C4	H9	109.273
H6	C4	H10	109.273	H7	C3	H8	106.005
H9	C4	H10	106.005

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.116
3	C	-0.512
4	C	-0.512
5	H	0.201
6	H	0.201
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.185

<r²>	116.219
(<r²>)^1/2	10.781

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)