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	hartrees
Energy at 0K	-555.395372
Energy at 298.15K	-555.406187
HF Energy	-554.804735
Nuclear repulsion energy	241.921660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3023	9.84
2	A	3263	3014	12.02
3	A	3251	3003	32.35
4	A	3250	3002	16.78
5	A	3237	2990	42.10
6	A	3231	2984	7.74
7	A	3175	2933	21.73
8	A	3171	2929	15.59
9	A	3162	2921	27.44
10	A	3157	2916	18.33
11	A	1604	1482	8.74
12	A	1596	1474	4.39
13	A	1586	1465	10.18
14	A	1584	1463	2.21
15	A	1578	1458	3.28
16	A	1565	1446	9.84
17	A	1520	1404	5.18
18	A	1505	1390	6.25
19	A	1475	1362	2.64
20	A	1434	1325	1.30
21	A	1384	1278	30.95
22	A	1262	1166	7.28
23	A	1208	1116	1.33
24	A	1152	1065	2.99
25	A	1052	972	7.29
26	A	1044	964	4.40
27	A	1023	945	0.45
28	A	990	914	1.25
29	A	955	882	0.84
30	A	792	732	0.82
31	A	694	641	1.62
32	A	449	415	0.90
33	A	368	340	0.59
34	A	353	326	0.35
35	A	271	250	0.05
36	A	246	227	0.05
37	A	223	206	0.42
38	A	172	159	0.61
39	A	67	62	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	2.078	0.365	0.292
S2	0.760	-0.708	-0.317
C3	-0.712	0.121	0.364
C4	-0.963	1.488	-0.259
C5	-1.902	-0.809	0.158
H6	3.021	-0.116	0.046
H7	2.060	1.345	-0.177
H8	2.021	0.478	1.372
H9	-0.543	0.240	1.436
H10	-0.129	2.168	-0.103
H11	-1.743	-1.769	0.644
H12	-1.127	1.393	-1.332
H13	-1.849	1.944	0.185
H14	-2.803	-0.359	0.573
H15	-2.073	-0.987	-0.903

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8049	2.8010	3.2881	4.1510	1.0868	1.0863	1.0878	2.8625	2.8765	4.3905	3.7367	4.2333	4.9419	4.5262
S2	1.8049		1.8220	2.7923	2.7058	2.3648	2.4340	2.4189	2.3812	3.0181	2.8838	3.0012	3.7541	3.6892	2.9070
C3	2.8010	1.8220		1.5231	1.5244	3.7537	3.0784	2.9350	1.0909	2.1790	2.1717	2.1602	2.1556	2.1555	2.1656
C4	3.2881	2.7923	1.5231		2.5162	4.3055	3.0283	3.5483	2.1463	1.0881	3.4691	1.0890	1.0908	2.7363	2.7883
C5	4.1510	2.7058	1.5244	2.5162		4.9722	4.5222	4.3037	2.1396	3.4751	1.0880	2.7691	2.7537	1.0896	1.0897
H6	1.0868	2.3648	3.7537	4.3055	4.9722		1.7621	1.7636	3.8420	3.8931	5.0779	4.6238	5.2891	5.8524	5.2544
H7	1.0863	2.4340	3.0784	3.0283	4.5222	1.7621		1.7759	3.2562	2.3400	4.9840	3.3907	3.9716	5.2075	4.8015
H8	1.0878	2.4189	2.9350	3.5483	4.3037	1.7636	1.7759		2.5767	3.1072	4.4443	4.2500	4.3054	4.9612	4.9084
H9	2.8625	2.3812	1.0909	2.1463	2.1396	3.8420	3.2562	2.5767		2.5014	2.4704	3.0542	2.4841	2.4916	3.0525
H10	2.8765	3.0181	2.1790	1.0881	3.4751	3.8931	2.3400	3.1072	2.5014		4.3208	1.7630	1.7586	3.7409	3.7922
H11	4.3905	2.8838	2.1717	3.4691	1.0880	5.0779	4.9840	4.4443	2.4704	4.3208		3.7795	3.7431	1.7659	1.7651
H12	3.7367	3.0012	2.1602	1.0890	2.7691	4.6238	3.3907	4.2500	3.0542	1.7630	3.7795		1.7679	3.0828	2.5972
H13	4.2333	3.7541	2.1556	1.0908	2.7537	5.2891	3.9716	4.3054	2.4841	1.7586	3.7431	1.7679		2.5225	3.1351
H14	4.9419	3.6892	2.1555	2.7363	1.0896	5.8524	5.2075	4.9612	2.4916	3.7409	1.7659	3.0828	2.5225		1.7626
H15	4.5262	2.9070	2.1656	2.7883	1.0897	5.2544	4.8015	4.9084	3.0525	3.7922	1.7651	2.5972	3.1351	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.121	S2	C1	H6	107.097
S2	C1	H7	112.282	S2	C1	H8	111.045
S2	C3	C4	112.874	S2	C3	C5	107.581
S2	C3	H9	106.976	C3	C4	H10	112.052
C3	C4	H12	110.481	C3	C4	H13	110.007
C3	C5	H11	111.367	C3	C5	H14	109.982
C3	C5	H15	110.775	C4	C3	C5	111.309
C4	C3	H9	109.271	C5	C3	H9	108.659
H6	C1	H7	108.357	H6	C1	H8	108.386
H7	C1	H8	109.535	H10	C4	H12	108.155
H10	C4	H13	107.630	H11	C5	H14	108.370
H11	C5	H15	108.291	H12	C4	H13	108.398
H14	C5	H15	107.952

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)

using model chemistry: CID/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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All results from a given calculation for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)