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	hartrees
Energy at 0K	-38.762363
Energy at 298.15K	-38.772881
Nuclear repulsion energy	105.001641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3011	80.15
2	A	3116	3009	42.06
3	A	3107	3001	81.52
4	A	3103	2996	29.97
5	A	3098	2992	7.94
6	A	3057	2953	44.24
7	A	3046	2941	8.88
8	A	3037	2933	26.15
9	A	3032	2928	32.59
10	A	2657	2566	26.70
11	A	1509	1457	12.68
12	A	1504	1453	8.39
13	A	1495	1444	4.17
14	A	1489	1438	0.31
15	A	1477	1426	4.32
16	A	1421	1373	8.59
17	A	1406	1358	5.55
18	A	1366	1319	2.99
19	A	1348	1301	2.57
20	A	1271	1228	29.99
21	A	1227	1185	5.60
22	A	1185	1145	9.01
23	A	1137	1098	4.10
24	A	1075	1038	5.65
25	A	968	935	1.98
26	A	959	926	1.00
27	A	924	892	2.76
28	A	900	869	2.55
29	A	865	835	4.50
30	A	790	763	3.34
31	A	714	689	3.33
32	A	414	400	0.12
33	A	384	370	1.19
34	A	330	318	0.20
35	A	244	236	0.16
36	A	220	212	0.21
37	A	200	193	1.85
38	A	168	162	17.59
39	A	80	77	10.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.710	1.460	0.152
H2	-0.163	2.093	-0.081
H3	0.855	1.477	1.248
H4	1.599	1.922	-0.314
S5	-2.291	0.162	-0.234
H6	-3.134	-0.752	0.320
C7	1.789	-0.838	-0.039
H8	1.697	-1.868	-0.427
H9	2.685	-0.382	-0.496
H10	1.963	-0.898	1.051
C11	-0.709	-0.680	0.288
H12	-0.763	-1.732	-0.037
H13	-0.633	-0.653	1.388
C14	0.525	0.006	-0.351
H15	0.377	0.024	-1.446

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1029	1.1058	1.1044	3.2921	4.4380	2.5457	3.5192	2.7774	2.8176	2.5717	3.5203	2.7917	1.5496	2.1748
H2	1.1029		1.7841	1.7849	2.8769	4.1325	3.5209	4.3888	3.7954	3.8399	2.8500	3.8712	3.1488	2.2131	2.5368
H3	1.1058	1.7841		1.7860	3.7180	4.6630	2.8086	3.8347	3.1379	2.6284	2.8328	3.8168	2.6021	2.1981	3.0988
H4	1.1044	1.7849	1.7860		4.2695	5.4722	2.7795	3.7924	2.5536	3.1537	3.5294	4.3587	3.8081	2.1959	2.5251
S5	3.2921	2.8769	3.7180	4.2695		1.3614	4.2048	4.4788	5.0121	4.5683	1.8665	2.4415	2.4581	2.8225	2.9339
H6	4.4380	4.1325	4.6630	5.4722	1.3614		4.9364	5.0139	5.8871	5.1510	2.4260	2.5904	2.7210	3.7965	4.0063
C7	2.5457	3.5209	2.8086	2.7795	4.2048	4.9364		1.1046	1.1039	1.1056	2.5241	2.7035	2.8168	1.5515	2.1712
H8	3.5192	4.3888	3.8347	3.7924	4.4788	5.0139	1.1046		1.7854	1.7878	2.7766	2.4939	3.1934	2.2117	2.5214
H9	2.7774	3.7954	3.1379	2.5536	5.0121	5.8871	1.1039	1.7854		1.7830	3.4958	3.7304	3.8245	2.1992	2.5284
H10	2.8176	3.8399	2.6284	3.1537	4.5683	5.1510	1.1056	1.7878	1.7830		2.7874	3.0509	2.6291	2.2029	3.0984
C11	2.5717	2.8500	2.8328	3.5294	1.8665	2.4260	2.5241	2.7766	3.4958	2.7874		1.1018	1.1029	1.5502	2.1640
H12	3.5203	3.8712	3.8168	4.3587	2.4415	2.5904	2.7035	2.4939	3.7304	3.0509	1.1018		1.7919	2.1858	2.5232
H13	2.7917	3.1488	2.6021	3.8081	2.4581	2.7210	2.8168	3.1934	3.8245	2.6291	1.1029	1.7919		2.1908	3.0837
C14	1.5496	2.2131	2.1981	2.1959	2.8225	3.7965	1.5515	2.2117	2.1992	2.2029	1.5502	2.1858	2.1908		1.1049
H15	2.1748	2.5368	3.0988	2.5251	2.9339	4.0063	2.1712	2.5214	2.5284	3.0984	2.1640	2.5232	3.0837	1.1049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.348	C1	C14	C11	112.120
C1	C14	H15	108.870	H2	C1	H3	107.758
H2	C1	H4	107.930	H2	C1	C14	111.998
H3	C1	H4	107.822	H3	C1	C14	110.637
H4	C1	C14	110.542	S5	C11	H12	107.890
S5	C11	H13	109.024	S5	C11	C14	111.065
H6	S5	C11	96.194	C7	C14	C11	108.932
C7	C14	H15	108.473	H8	C7	H9	107.881
H8	C7	H10	107.973	H8	C7	C14	111.643
H9	C7	H10	107.603	H9	C7	C14	110.695
H10	C7	C14	110.888	C11	C14	H15	108.004
H12	C11	H13	108.740	H12	C11	C14	109.866
H13	C11	C14	110.193

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: B3LYP/CEP-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	-0.516
2	H	0.185
3	H	0.135
4	H	0.157
5	S	-0.189
6	H	0.119
7	C	-0.506
8	H	0.159
9	H	0.174
10	H	0.132
11	C	-0.418
12	H	0.181
13	H	0.168
14	C	0.069
15	H	0.150

	x	y	z	Total
	1.074	-1.269	0.695	1.802
CHELPG
AIM
ESP

	x	y	z
x	11.114	-0.463	0.261
y	-0.463	8.340	-0.449
z	0.261	-0.449	6.934

<r²>	143.279
(<r²>)^1/2	11.970

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)