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	hartrees
Energy at 0K	-556.557187
Energy at 298.15K	-556.567773
Nuclear repulsion energy	234.247088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3010	24.59
2	A	3122	3002	28.29
3	A	3120	2999	45.17
4	A	3114	2993	11.30
5	A	3111	2991	6.44
6	A	3056	2938	27.63
7	A	3040	2922	19.18
8	A	3035	2918	21.91
9	A	3030	2913	4.32
10	A	2712	2607	5.10
11	A	1501	1443	7.36
12	A	1498	1440	8.18
13	A	1488	1431	2.96
14	A	1478	1421	0.59
15	A	1468	1411	3.69
16	A	1414	1359	6.82
17	A	1395	1341	6.43
18	A	1367	1314	2.42
19	A	1351	1299	0.99
20	A	1269	1220	22.78
21	A	1233	1186	4.35
22	A	1195	1148	5.65
23	A	1147	1103	3.26
24	A	1080	1038	2.68
25	A	978	940	1.46
26	A	968	931	0.78
27	A	928	892	1.64
28	A	907	872	1.78
29	A	873	839	2.26
30	A	806	775	2.81
31	A	735	707	1.51
32	A	418	402	0.12
33	A	387	372	0.90
34	A	334	321	0.11
35	A	245	236	0.15
36	A	219	210	0.11
37	A	201	193	1.71
38	A	162	155	11.43
39	A	77	74	9.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.009	1.450	0.166
H2	0.111	2.040	-0.039
H3	1.185	1.480	1.248
H4	1.854	1.943	-0.323
S5	-1.901	0.064	-0.130
H6	-2.697	-0.839	0.466
C7	2.155	-0.783	-0.064
H8	2.083	-1.807	-0.444
H9	3.010	-0.303	-0.552
H10	2.375	-0.838	1.009
C11	-0.311	-0.718	0.333
H12	-0.334	-1.761	0.005
H13	-0.206	-0.699	1.423
C14	0.869	0.007	-0.321
H15	0.689	0.023	-1.404

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0938	1.0966	1.0947	3.2360	4.3663	2.5207	3.4838	2.7559	2.7947	2.5434	3.4835	2.7705	1.5293	2.1462
H2	1.0938		1.7679	1.7693	2.8208	4.0534	3.4856	4.3424	3.7629	3.8087	2.8146	3.8265	3.1214	2.1881	2.5034
H3	1.0966	1.7679		1.7698	3.6641	4.5897	2.7896	3.8046	3.1222	2.6158	2.8116	3.7885	2.5914	2.1748	3.0668
H4	1.0947	1.7693	1.7698		4.2034	5.3929	2.7550	3.7594	2.5367	3.1272	3.4931	4.3143	3.7790	2.1725	2.4933
S5	3.2360	2.8208	3.6641	4.2034		1.3437	4.1441	4.4129	4.9424	4.5158	1.8313	2.4089	2.4222	2.7771	2.8862
H6	4.3663	4.0534	4.5897	5.3929	1.3437		4.8818	4.9617	5.8220	5.1015	2.3931	2.5782	2.6726	3.7490	3.9627
C7	2.5207	3.4856	2.7896	2.7550	4.1441	4.8818		1.0950	1.0947	1.0966	2.4989	2.6751	2.7921	1.5309	2.1441
H8	3.4838	4.3424	3.8046	3.7594	4.4129	4.9617	1.0950		1.7697	1.7713	2.7429	2.4589	3.1555	2.1864	2.4931
H9	2.7559	3.7629	3.1222	2.5367	4.9424	5.8220	1.0947	1.7697		1.7676	3.4617	3.6897	3.7950	2.1753	2.4944
H10	2.7947	3.8087	2.6158	3.1272	4.5158	5.1015	1.0966	1.7713	1.7676		2.7723	3.0329	2.6180	2.1791	3.0673
C11	2.5434	2.8146	2.8116	3.4931	1.8313	2.3931	2.4989	2.7429	3.4617	2.7723		1.0934	1.0952	1.5317	2.1370
H12	3.4835	3.8265	3.7885	4.3143	2.4089	2.5782	2.6751	2.4589	3.6897	3.0329	1.0934		1.7761	2.1626	2.4920
H13	2.7705	3.1214	2.5914	3.7790	2.4222	2.6726	2.7921	3.1555	3.7950	2.6180	1.0952	1.7761		2.1673	3.0525
C14	1.5293	2.1881	2.1748	2.1725	2.7771	3.7490	1.5309	2.1864	2.1753	2.1791	1.5317	2.1626	2.1673		1.0988
H15	2.1462	2.5034	3.0668	2.4933	2.8862	3.9627	2.1441	2.4931	2.4944	3.0673	2.1370	2.4920	3.0525	1.0988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.913	C1	C14	C11	112.381
C1	C14	H15	108.388	H2	C1	H3	107.627
H2	C1	H4	107.893	H2	C1	C14	111.989
H3	C1	H4	107.728	H3	C1	C14	110.754
H4	C1	C14	110.682	S5	C11	H12	108.247
S5	C11	H13	109.118	S5	C11	C14	111.028
H6	S5	C11	96.627	C7	C14	C11	109.363
C7	C14	H15	108.121	H8	C7	H9	107.840
H8	C7	H10	107.846	H8	C7	C14	111.660
H9	C7	H10	107.544	H9	C7	C14	110.795
H10	C7	C14	110.986	C11	C14	H15	107.522
H12	C11	H13	108.494	H12	C11	C14	109.819
H13	C11	C14	110.076

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.445
2	H	0.163
3	H	0.137
4	H	0.138
5	S	-0.284
6	H	0.169
7	C	-0.451
8	H	0.138
9	H	0.143
10	H	0.138
11	C	-0.246
12	H	0.152
13	H	0.150
14	C	-0.026
15	H	0.125

	x	y	z	Total
	1.142	-1.089	0.638	1.702
CHELPG
AIM
ESP

	x	y	z
x	11.135	-0.069	-0.015
y	-0.069	8.760	-0.134
z	-0.015	-0.134	7.828

<r²>	200.999
(<r²>)^1/2	14.177

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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