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	hartrees
Energy at 0K	-514.672471
Energy at 298.15K	-514.678533
HF Energy	-514.672471
Nuclear repulsion energy	153.624676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	2973	3.96
2	A₁	3159	2858	31.50
3	A₁	1611	1457	0.22
4	A₁	1528	1382	2.31
5	A₁	1404	1270	180.19
6	A₁	1104	999	15.27
7	A₁	747	676	3.90
8	A₁	398	360	1.47
9	A₂	3195	2891	0.00
10	A₂	1589	1437	0.00
11	A₂	1005	909	0.00
12	A₂	94	85	0.00
13	B₁	3205	2900	28.07
14	B₁	1611	1457	17.45
15	B₁	1177	1064	0.81
16	B₁	488	441	1.07
17	B₁	174	157	0.14
18	B₂	3284	2971	11.78
19	B₂	3150	2849	2.27
20	B₂	1577	1426	7.09
21	B₂	1520	1375	10.23
22	B₂	1305	1181	4.57
23	B₂	1009	912	1.39
24	B₂	412	373	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.366
C3	0.000	1.265	-1.058
C4	0.000	-1.265	-1.058
H5	0.000	2.140	-0.429
H6	0.000	-2.140	-0.429
H7	0.873	1.283	-1.704
H8	-0.873	1.283	-1.704
H9	-0.873	-1.283	-1.704
H10	0.873	-1.283	-1.704

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6139	1.5022	1.5022	2.1473	2.1473	2.1274	2.1274	2.1274	2.1274
S2	1.6139		2.7343	2.7343	2.7930	2.7930	3.4394	3.4394	3.4394	3.4394
C3	1.5022	2.7343		2.5301	1.0772	3.4623	1.0856	1.0856	2.7694	2.7694
C4	1.5022	2.7343	2.5301		3.4623	1.0772	2.7694	2.7694	1.0856	1.0856
H5	2.1473	2.7930	1.0772	3.4623		4.2794	1.7664	1.7664	3.7548	3.7548
H6	2.1473	2.7930	3.4623	1.0772	4.2794		3.7548	3.7548	1.7664	1.7664
H7	2.1274	3.4394	1.0856	2.7694	1.7664	3.7548		1.7453	3.1028	2.5654
H8	2.1274	3.4394	1.0856	2.7694	1.7664	3.7548	1.7453		2.5654	3.1028
H9	2.1274	3.4394	2.7694	1.0856	3.7548	1.7664	3.1028	2.5654		1.7453
H10	2.1274	3.4394	2.7694	1.0856	3.7548	1.7664	2.5654	3.1028	1.7453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.650	C1	C3	H7	109.535
C1	C3	H8	109.535	C1	C4	H6	111.650
C1	C4	H9	109.535	C1	C4	H10	109.535
S2	C1	C3	122.636	S2	C1	C4	122.636
C3	C1	C4	114.729	H5	C3	H7	109.508
H5	C3	H8	109.508	H6	C4	H9	109.508
H6	C4	H10	109.508	H7	C3	H8	106.989
H9	C4	H10	106.989

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: HF/daug-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	1.411
2	S	-1.149
3	C	-1.315
4	C	-1.315
5	H	0.508
6	H	0.508
7	H	0.338
8	H	0.338
9	H	0.338
10	H	0.338

<r²>	114.376
(<r²>)^1/2	10.695

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)