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	hartrees
Energy at 0K	-516.033092
Energy at 298.15K	-516.038762
HF Energy	-516.033092
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3059	4.29
2	A₁	2976	2918	26.26
3	A₁	1492	1462	0.11
4	A₁	1394	1367	2.80
5	A₁	1270	1246	127.78
6	A₁	1002	983	6.57
7	A₁	696	683	0.51
8	A₁	374	367	0.53
9	A₂	3021	2962	0.00
10	A₂	1464	1435	0.00
11	A₂	911	894	0.00
12	A₂	40	40	0.00
13	B₁	3028	2969	27.23
14	B₁	1488	1459	20.61
15	B₁	1062	1041	0.29
16	B₁	437	428	1.89
17	B₁	144	141	1.18
18	B₂	3119	3057	14.22
19	B₂	2968	2910	3.09
20	B₂	1459	1431	3.92
21	B₂	1381	1354	15.21
22	B₂	1199	1176	14.23
23	B₂	919	901	2.78
24	B₂	383	376	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.258
S2	0.000	0.000	1.387
C3	0.000	1.272	-1.070
C4	0.000	-1.272	-1.070
H5	0.000	2.163	-0.434
H6	0.000	-2.163	-0.434
H7	0.882	1.296	-1.732
H8	-0.882	1.296	-1.732
H9	-0.882	-1.296	-1.732
H10	0.882	-1.296	-1.732

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6444	1.5098	1.5098	2.1699	2.1699	2.1525	2.1525	2.1525	2.1525
S2	1.6444		2.7670	2.7670	2.8269	2.8269	3.4911	3.4911	3.4911	3.4911
C3	1.5098	2.7670		2.5448	1.0946	3.4936	1.1034	1.1034	2.7953	2.7953
C4	1.5098	2.7670	2.5448		3.4936	1.0946	2.7953	2.7953	1.1034	1.1034
H5	2.1699	2.8269	1.0946	3.4936		4.3255	1.7934	1.7934	3.7985	3.7985
H6	2.1699	2.8269	3.4936	1.0946	4.3255		3.7985	3.7985	1.7934	1.7934
H7	2.1525	3.4911	1.1034	2.7953	1.7934	3.7985		1.7648	3.1358	2.5921
H8	2.1525	3.4911	1.1034	2.7953	1.7934	3.7985	1.7648		2.5921	3.1358
H9	2.1525	3.4911	2.7953	1.1034	3.7985	1.7934	3.1358	2.5921		1.7648
H10	2.1525	3.4911	2.7953	1.1034	3.7985	1.7934	2.5921	3.1358	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.765	C1	C3	H7	109.895
C1	C3	H8	109.895	C1	C4	H6	111.765
C1	C4	H9	109.895	C1	C4	H10	109.895
S2	C1	C3	122.812	S2	C1	C4	122.812
C3	C1	C4	114.375	H5	C3	H7	109.350
H5	C3	H8	109.350	H6	C4	H9	109.350
H6	C4	H10	109.350	H7	C3	H8	106.441
H9	C4	H10	106.441

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: B97D3/6-31G*

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	0.009
2	S	-0.131
3	C	-0.482
4	C	-0.482
5	H	0.193
6	H	0.193
7	H	0.175
8	H	0.175
9	H	0.175
10	H	0.175

<r²>	116.044
(<r²>)^1/2	10.772

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)