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	hartrees
Energy at 0K	-553.829764
Energy at 298.15K	-553.840200
Nuclear repulsion energy	236.055802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3066	4.89
2	A	3169	3058	12.43
3	A	3135	3025	31.29
4	A	3130	3020	13.89
5	A	3113	3004	26.59
6	A	3105	2996	12.10
7	A	3087	2979	1.98
8	A	3080	2972	19.82
9	A	3051	2944	21.82
10	A	3043	2937	18.30
11	A	1572	1517	10.21
12	A	1565	1510	7.14
13	A	1553	1498	8.05
14	A	1552	1498	4.20
15	A	1543	1489	8.58
16	A	1537	1483	11.81
17	A	1470	1419	7.29
18	A	1455	1404	13.10
19	A	1390	1341	2.14
20	A	1378	1330	1.48
21	A	1294	1249	34.52
22	A	1213	1170	21.79
23	A	1139	1099	1.48
24	A	1101	1062	5.12
25	A	998	963	10.97
26	A	987	953	3.47
27	A	977	943	5.15
28	A	972	938	1.20
29	A	880	849	2.06
30	A	652	629	2.88
31	A	599	578	4.12
32	A	421	406	1.32
33	A	337	325	1.14
34	A	325	313	0.94
35	A	256	247	0.07
36	A	234	226	0.01
37	A	192	186	0.66
38	A	140	135	0.57
39	A	66	63	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	2.150	0.394	0.342
S2	0.783	-0.725	-0.356
C3	-0.758	0.143	0.387
C4	-1.005	1.493	-0.296
C5	-1.938	-0.822	0.200
H6	3.093	-0.038	0.002
H7	2.045	1.407	-0.046
H8	2.108	0.386	1.433
H9	-0.546	0.278	1.452
H10	-0.145	2.162	-0.188
H11	-1.751	-1.774	0.704
H12	-1.196	1.342	-1.363
H13	-1.877	1.985	0.154
H14	-2.849	-0.375	0.616
H15	-2.105	-1.015	-0.866

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8998	2.9190	3.4012	4.2677	1.0908	1.0906	1.0913	2.9179	2.9455	4.4776	3.8735	4.3343	5.0657	4.6423
S2	1.8998		1.9181	2.8491	2.7791	2.4363	2.4971	2.4884	2.4580	3.0370	2.9402	3.0337	3.8315	3.7764	2.9469
C3	2.9190	1.9181		1.5331	1.5359	3.8737	3.1049	3.0602	1.0942	2.1869	2.1820	2.1668	2.1685	2.1669	2.1738
C4	3.4012	2.8491	1.5331		2.5443	4.3839	3.0607	3.7284	2.1778	1.0945	3.4969	1.0945	1.0980	2.7790	2.7968
C5	4.2677	2.7791	1.5359	2.5443		5.0955	4.5709	4.3993	2.1718	3.5023	1.0939	2.7706	2.8079	1.0966	1.0956
H6	1.0908	2.4363	3.8737	4.3839	5.0955		1.7856	1.7876	3.9294	3.9188	5.1931	4.7074	5.3676	5.9831	5.3595
H7	1.0906	2.4971	3.1049	3.0607	4.5709	1.7856		1.7981	3.1987	2.3205	5.0091	3.4985	3.9689	5.2504	4.8743
H8	1.0913	2.4884	3.0602	3.7284	4.3993	1.7876	1.7981		2.6562	3.2947	4.4824	4.4324	4.4802	5.0817	4.9998
H9	2.9179	2.4580	1.0942	2.1778	2.1718	3.9294	3.1987	2.6562		2.5297	2.4946	3.0793	2.5246	2.5361	3.0782
H10	2.9455	3.0370	2.1869	1.0945	3.5023	3.9188	2.3205	3.2947	2.5297		4.3433	1.7768	1.7738	3.7939	3.7935
H11	4.4776	2.9402	2.1820	3.4969	1.0939	5.1931	5.0091	4.4824	2.4946	4.3433		3.7805	3.8016	1.7809	1.7793
H12	3.8735	3.0337	2.1668	1.0945	2.7706	4.7074	3.4985	4.4324	3.0793	1.7768	3.7805		1.7826	3.0984	2.5747
H13	4.3343	3.8315	2.1685	1.0980	2.8079	5.3676	3.9689	4.4802	2.5246	1.7738	3.8016	1.7826		2.5944	3.1766
H14	5.0657	3.7764	2.1669	2.7790	1.0966	5.9831	5.2504	5.0817	2.5361	3.7939	1.7809	3.0984	2.5944		1.7772
H15	4.6423	2.9469	2.1738	2.7968	1.0956	5.3595	4.8743	4.9998	3.0782	3.7935	1.7793	2.5747	3.1766	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.737	S2	C1	H6	105.920
S2	C1	H7	110.290	S2	C1	H8	109.619
S2	C3	C4	110.793	S2	C3	C5	106.624
S2	C3	H9	106.121	C3	C4	H10	111.574
C3	C4	H12	109.979	C3	C4	H13	109.911
C3	C5	H11	111.023	C3	C5	H14	109.672
C3	C5	H15	110.267	C4	C3	C5	111.996
C4	C3	H9	110.868	C5	C3	H9	110.193
H6	C1	H7	109.884	H6	C1	H8	110.013
H7	C1	H8	110.992	H10	C4	H12	108.517
H10	C4	H13	107.997	H11	C5	H14	108.784
H11	C5	H15	108.709	H12	C4	H13	108.792
H14	C5	H15	108.326

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.797	-0.360
2	S	0.228	-0.269
3	C	-0.458	0.189
4	C	-0.531	-0.463
5	C	-0.537	-0.514
6	H	0.231	0.189
7	H	0.222	0.128
8	H	0.219	0.122
9	H	0.223	0.104
10	H	0.194	0.147
11	H	0.208	0.137
12	H	0.206	0.140
13	H	0.192	0.123
14	H	0.196	0.145
15	H	0.204	0.183

	x	y	z	Total
	-0.431	1.550	1.099	1.948
CHELPG
AIM
ESP	-0.395	1.559	1.100	1.949

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	189.775
(<r²>)^1/2	13.776

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

using model chemistry: B3LYP/3-21G

States and conformations

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