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	hartrees
Energy at 0K	-555.130711
Energy at 298.15K	-555.141397
HF Energy	-554.702068
Nuclear repulsion energy	230.229575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3024	25.58
2	A	3153	3017	25.65
3	A	3140	3004	46.51
4	A	3134	2999	39.56
5	A	3130	2995	6.15
6	A	3092	2958	23.52
7	A	3053	2921	25.36
8	A	3049	2917	4.88
9	A	3048	2916	24.20
10	A	2522	2413	51.68
11	A	1579	1511	13.90
12	A	1575	1507	4.70
13	A	1566	1499	3.84
14	A	1563	1496	0.49
15	A	1548	1481	4.84
16	A	1492	1427	8.35
17	A	1473	1409	7.51
18	A	1431	1369	2.79
19	A	1414	1353	2.38
20	A	1344	1286	32.99
21	A	1295	1239	1.17
22	A	1245	1191	4.81
23	A	1180	1129	4.09
24	A	1126	1078	2.61
25	A	1009	965	0.48
26	A	1001	957	2.18
27	A	974	932	2.35
28	A	913	874	2.33
29	A	889	851	3.88
30	A	791	757	4.95
31	A	708	678	2.19
32	A	436	417	0.14
33	A	403	385	1.39
34	A	341	326	0.26
35	A	254	243	0.11
36	A	229	219	0.19
37	A	207	198	2.67
38	A	147	141	15.91
39	A	80	76	16.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.017	1.466	0.171
H2	0.111	2.046	-0.046
H3	1.187	1.486	1.258
H4	1.868	1.962	-0.318
S5	-1.953	0.066	-0.129
H6	-2.753	-0.900	0.440
C7	2.205	-0.777	-0.070
H8	2.137	-1.804	-0.456
H9	3.051	-0.279	-0.566
H10	2.422	-0.826	1.008
C11	-0.281	-0.741	0.342
H12	-0.307	-1.783	0.002
H13	-0.177	-0.715	1.434
C14	0.892	0.006	-0.324
H15	0.708	0.021	-1.411

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0977	1.1011	1.0994	3.2975	4.4600	2.5495	3.5130	2.7787	2.8156	2.5665	3.5133	2.7900	1.5469	2.1649
H2	1.0977		1.7813	1.7804	2.8609	4.1374	3.5149	4.3698	3.7837	3.8341	2.8410	3.8521	3.1464	2.2021	2.5137
H3	1.1011	1.7813		1.7823	3.7148	4.6788	2.8147	3.8299	3.1491	2.6332	2.8205	3.8082	2.5961	2.1869	3.0829
H4	1.0994	1.7804	1.7823		4.2700	5.4887	2.7705	3.7780	2.5456	3.1365	3.5157	4.3431	3.7980	2.1860	2.5116
S5	3.2975	2.8609	3.7148	4.2700		1.3775	4.2435	4.5094	5.0347	4.6077	1.9160	2.4791	2.4915	2.8527	2.9542
H6	4.4600	4.1374	4.6788	5.4887	1.3775		4.9864	5.0533	5.9232	5.2071	2.4799	2.6372	2.7675	3.8334	4.0318
C7	2.5495	3.5149	2.8147	2.7705	4.2435	4.9864		1.0997	1.0994	1.1008	2.5200	2.7078	2.8184	1.5496	2.1634
H8	3.5130	4.3698	3.8299	3.7780	4.5094	5.0533	1.0997		1.7813	1.7841	2.7589	2.4870	3.1805	2.2006	2.5076
H9	2.7787	3.7837	3.1491	2.5456	5.0347	5.9232	1.0994	1.7813		1.7811	3.4835	3.7232	3.8225	2.1905	2.5090
H10	2.8156	3.8341	2.6332	3.1365	4.6077	5.2071	1.1008	1.7841	1.7811		2.7849	3.0628	2.6364	2.1925	3.0843
C11	2.5665	2.8410	2.8205	3.5157	1.9160	2.4799	2.5200	2.7589	3.4835	2.7849		1.0966	1.0976	1.5418	2.1524
H12	3.5133	3.8521	3.8082	4.3431	2.4791	2.6372	2.7078	2.4870	3.7232	3.0628	1.0966		1.7918	2.1786	2.5067
H13	2.7900	3.1464	2.5961	3.7980	2.4915	2.7675	2.8184	3.1805	3.8225	2.6364	1.0976	1.7918		2.1809	3.0701
C14	1.5469	2.2021	2.1869	2.1860	2.8527	3.8334	1.5496	2.2006	2.1905	2.1925	1.5418	2.1786	2.1809		1.1032
H15	2.1649	2.5137	3.0829	2.5116	2.9542	4.0318	2.1634	2.5076	2.5090	3.0843	2.1524	2.5067	3.0701	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.838	C1	C14	C11	112.389
C1	C14	H15	108.392	H2	C1	H3	108.217
H2	C1	H4	108.260	H2	C1	C14	111.618
H3	C1	H4	108.185	H3	C1	C14	110.215
H4	C1	C14	110.247	S5	C11	H12	107.627
S5	C11	H13	108.460	S5	C11	C14	110.714
H6	S5	C11	96.320	C7	C14	C11	109.206
C7	C14	H15	108.099	H8	C7	H9	108.201
H8	C7	H10	108.343	H8	C7	C14	111.195
H9	C7	H10	108.105	H9	C7	C14	110.411
H10	C7	C14	110.488	C11	C14	H15	107.776
H12	C11	H13	109.493	H12	C11	C14	110.180
H13	C11	C14	110.304

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

using model chemistry: MP2/6-31G

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

using model chemistry: MP2/6-31G

States and conformations

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