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	hartrees
Energy at 0K	-556.600395
Energy at 298.15K	-556.610752
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3040	6.77
2	A	3157	3024	17.36
3	A	3155	3022	17.33
4	A	3151	3018	18.38
5	A	3139	3007	33.14
6	A	3132	3000	14.33
7	A	3068	2938	10.49
8	A	3060	2932	9.85
9	A	3059	2931	53.88
10	A	3053	2925	23.65
11	A	1480	1417	6.45
12	A	1469	1407	9.02
13	A	1460	1398	0.70
14	A	1457	1396	4.91
15	A	1444	1383	8.28
16	A	1430	1370	8.77
17	A	1390	1332	6.00
18	A	1379	1321	9.70
19	A	1330	1274	0.68
20	A	1313	1258	0.79
21	A	1257	1204	27.61
22	A	1173	1124	10.46
23	A	1149	1100	0.57
24	A	1059	1014	3.43
25	A	961	921	3.05
26	A	946	906	1.96
27	A	943	903	3.46
28	A	917	879	0.90
29	A	905	867	0.83
30	A	746	715	0.89
31	A	643	616	2.23
32	A	412	395	0.76
33	A	339	325	0.62
34	A	318	304	0.47
35	A	244	234	0.01
36	A	215	206	0.02
37	A	182	174	0.51
38	A	120	115	0.31
39	A	68	65	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.071	0.368	0.283
S2	0.755	-0.724	-0.306
C3	-0.720	0.127	0.366
C4	-0.935	1.493	-0.260
C5	-1.910	-0.794	0.150
H6	3.018	-0.134	0.065
H7	2.065	1.335	-0.229
H8	1.995	0.516	1.366
H9	-0.546	0.241	1.444
H10	-0.077	2.153	-0.100
H11	-1.760	-1.760	0.641
H12	-1.099	1.399	-1.339
H13	-1.814	1.979	0.184
H14	-2.819	-0.335	0.556
H15	-2.072	-0.973	-0.920

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8084	2.8028	3.2557	4.1488	1.0938	1.0941	1.0955	2.8661	2.8190	4.3970	3.7072	4.2070	4.9473	4.5174
S2	1.8084		1.8313	2.7887	2.7044	2.3679	2.4412	2.4230	2.3851	3.0020	2.8807	3.0019	3.7614	3.6967	2.9034
C3	2.8028	1.8313		1.5181	1.5199	3.7596	3.0932	2.9199	1.0981	2.1761	2.1725	2.1606	2.1586	2.1570	2.1660
C4	3.2557	2.7887	1.5181		2.5198	4.2877	3.0043	3.4913	2.1507	1.0945	3.4755	1.0956	1.0976	2.7487	2.7950
C5	4.1488	2.7044	1.5199	2.5198		4.9724	4.5244	4.2948	2.1461	3.4795	1.0945	2.7715	2.7752	1.0962	1.0964
H6	1.0938	2.3679	3.7596	4.2877	4.9724		1.7757	1.7773	3.8401	3.8518	5.0801	4.6123	5.2753	5.8607	5.2518
H7	1.0941	2.4412	3.0932	3.0043	4.5244	1.7757		1.7939	3.2884	2.2960	4.9966	3.3535	3.9533	5.2201	4.7870
H8	1.0955	2.4230	2.9199	3.4913	4.2948	1.7773	1.7939		2.5579	3.0206	4.4509	4.2039	4.2487	4.9554	4.8974
H9	2.8661	2.3851	1.0981	2.1507	2.1461	3.8401	3.2884	2.5579		2.5027	2.4742	3.0651	2.4939	2.5070	3.0644
H10	2.8190	3.0020	2.1761	1.0945	3.4795	3.8518	2.2960	3.0206	2.5027		4.3241	1.7746	1.7687	3.7602	3.7982
H11	4.3970	2.8807	2.1725	3.4755	1.0945	5.0801	4.9966	4.4509	2.4742	4.3241		3.7866	3.7679	1.7772	1.7758
H12	3.7072	3.0019	2.1606	1.0956	2.7715	4.6123	3.3535	4.2039	3.0651	1.7746	3.7866		1.7796	3.0908	2.5979
H13	4.2070	3.7614	2.1586	1.0976	2.7752	5.2753	3.9533	4.2487	2.4939	1.7687	3.7679	1.7796		2.5504	3.1628
H14	4.9473	3.6967	2.1570	2.7487	1.0962	5.8607	5.2201	4.9554	2.5070	3.7602	1.7772	3.0908	2.5504		1.7727
H15	4.5174	2.9034	2.1660	2.7950	1.0964	5.2518	4.7870	4.8974	3.0644	3.7982	1.7758	2.5979	3.1628	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.718	S2	C1	H6	106.754
S2	C1	H7	112.154	S2	C1	H8	110.701
S2	C3	C4	112.400	S2	C3	C5	107.242
S2	C3	H9	106.304	C3	C4	H10	111.778
C3	C4	H12	110.465	C3	C4	H13	110.186
C3	C5	H11	111.359	C3	C5	H14	110.021
C3	C5	H15	110.720	C4	C3	C5	112.077
C4	C3	H9	109.544	C5	C3	H9	109.057
H6	C1	H7	108.508	H6	C1	H8	108.557
H7	C1	H8	110.029	H10	C4	H12	108.250
H10	C4	H13	107.582	H11	C5	H14	108.446
H11	C5	H15	108.297	H12	C4	H13	108.467
H14	C5	H15	107.894

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.477
2	S	0.273
3	C	-0.380
4	C	0.919
5	C	0.878
6	H	-0.247
7	H	-0.166
8	H	-0.186
9	H	-0.398
10	H	-0.333
11	H	-0.212
12	H	-0.144
13	H	-0.157
14	H	-0.177
15	H	-0.146

	x	y	z	Total
	-0.273	1.365	0.930	1.674
CHELPG
AIM
ESP

	x	y	z
x	12.919	0.092	0.049
y	0.092	10.754	0.195
z	0.049	0.195	9.393

<r²>	181.878
(<r²>)^1/2	13.486

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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