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	hartrees
Energy at 0K	-556.237864
Energy at 298.15K	-556.248309
Nuclear repulsion energy	232.414378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3041	22.11
2	A	3052	3034	25.26
3	A	3044	3027	47.39
4	A	3039	3022	10.99
5	A	3032	3015	6.13
6	A	2972	2954	35.64
7	A	2964	2947	19.60
8	A	2961	2944	20.65
9	A	2947	2930	6.47
10	A	2616	2601	7.86
11	A	1431	1423	5.12
12	A	1425	1416	11.58
13	A	1417	1409	2.46
14	A	1405	1397	0.64
15	A	1397	1389	2.63
16	A	1351	1343	5.77
17	A	1335	1327	6.90
18	A	1312	1304	2.00
19	A	1295	1287	0.63
20	A	1213	1206	19.12
21	A	1183	1177	6.82
22	A	1156	1149	5.13
23	A	1111	1105	3.48
24	A	1039	1032	3.02
25	A	949	944	1.99
26	A	936	930	1.19
27	A	897	891	1.69
28	A	876	870	1.08
29	A	843	838	2.81
30	A	783	778	3.12
31	A	710	706	1.90
32	A	411	409	0.15
33	A	379	377	0.95
34	A	326	324	0.10
35	A	246	245	0.14
36	A	218	217	0.09
37	A	197	196	1.86
38	A	152	151	9.04
39	A	74	73	9.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.007	1.457	0.169
H2	0.084	2.041	-0.021
H3	1.201	1.486	1.263
H4	1.848	1.972	-0.337
S5	-1.915	0.063	-0.133
H6	-2.709	-0.844	0.510
C7	2.172	-0.779	-0.065
H8	2.106	-1.817	-0.452
H9	3.037	-0.289	-0.557
H10	2.395	-0.836	1.022
C11	-0.304	-0.727	0.332
H12	-0.325	-1.783	-0.003
H13	-0.198	-0.711	1.438
C14	0.878	0.008	-0.321
H15	0.693	0.023	-1.420

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1083	1.1114	1.1089	3.2514	4.3839	2.5322	3.5085	2.7741	2.8126	2.5520	3.5070	2.7862	1.5350	2.1624
H2	1.1083		1.7900	1.7932	2.8147	4.0507	3.5091	4.3766	3.7991	3.8345	2.8170	3.8460	3.1278	2.2030	2.5291
H3	1.1114	1.7900		1.7927	3.6998	4.6143	2.7996	3.8299	3.1353	2.6219	2.8338	3.8236	2.6113	2.1906	3.0972
H4	1.1089	1.7932	1.7927		4.2248	5.4238	2.7835	3.7992	2.5638	3.1671	3.5163	4.3515	3.8131	2.1910	2.5105
S5	3.2514	2.8147	3.6998	4.2248		1.3663	4.1741	4.4508	4.9830	4.5521	1.8535	2.4405	2.4529	2.7999	2.9087
H6	4.3839	4.0507	4.6143	5.4238	1.3663		4.9160	5.0064	5.8710	5.1301	2.4143	2.6137	2.6804	3.7793	4.0065
C7	2.5322	3.5091	2.7996	2.7835	4.1741	4.9160		1.1092	1.1090	1.1112	2.5091	2.6922	2.8082	1.5364	2.1602
H8	3.5085	4.3766	3.8299	3.7992	4.4508	5.0064	1.1092		1.7921	1.7938	2.7597	2.4727	3.1793	2.2034	2.5139
H9	2.7741	3.7991	3.1353	2.5638	4.9830	5.8710	1.1090	1.7921		1.7899	3.4855	3.7206	3.8246	2.1923	2.5172
H10	2.8126	3.8345	2.6219	3.1671	4.5521	5.1301	1.1112	1.7938	1.7899		2.7883	3.0569	2.6296	2.1948	3.0977
C11	2.5520	2.8170	2.8338	3.5163	1.8535	2.4143	2.5091	2.7597	3.4855	2.7883		1.1086	1.1110	1.5375	2.1511
H12	3.5070	3.8460	3.8236	4.3515	2.4405	2.6137	2.6922	2.4727	3.7206	3.0569	1.1086		1.8005	2.1806	2.5116
H13	2.7862	3.1278	2.6113	3.8131	2.4529	2.6804	2.8082	3.1793	3.8246	2.6296	1.1110	1.8005		2.1840	3.0825
C14	1.5350	2.2030	2.1906	2.1910	2.7999	3.7793	1.5364	2.2034	2.1923	2.1948	1.5375	2.1806	2.1840		1.1141
H15	2.1624	2.5291	3.0972	2.5105	2.9087	4.0065	2.1602	2.5139	2.5172	3.0977	2.1511	2.5116	3.0825	1.1141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	111.068	C1	C14	C11	112.323
C1	C14	H15	108.380	H2	C1	H3	107.499
H2	C1	H4	107.954	H2	C1	C14	111.895
H3	C1	H4	107.686	H3	C1	C14	110.729
H4	C1	C14	110.903	S5	C11	H12	108.315
S5	C11	H13	109.088	S5	C11	C14	110.975
H6	S5	C11	95.969	C7	C14	C11	109.426
C7	C14	H15	108.119	H8	C7	H9	107.784
H8	C7	H10	107.772	H8	C7	C14	111.770
H9	C7	H10	107.457	H9	C7	C14	110.907
H10	C7	C14	110.969	C11	C14	H15	107.362
H12	C11	H13	108.416	H12	C11	C14	109.929
H13	C11	C14	110.059

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

using model chemistry: PBEPBE/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	-0.011
2	H	0.042
3	H	0.028
4	H	0.029
5	S	-0.116
6	H	0.084
7	C	-0.015
8	H	0.027
9	H	0.030
10	H	0.029
11	C	-0.099
12	H	0.055
13	H	0.055
14	C	-0.158
15	H	0.020

	x	y	z	Total
	0.933	-1.006	0.594	1.495
CHELPG
AIM
ESP

	x	y	z
x	11.655	-0.007	-0.122
y	-0.007	9.059	-0.402
z	-0.122	-0.402	7.767

<r²>	203.714
(<r²>)^1/2	14.273

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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