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	hartrees
Energy at 0K	-556.675962
Energy at 298.15K	-556.686526
HF Energy	-556.675962
Nuclear repulsion energy	233.721325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3002	33.01
2	A	3105	2997	38.59
3	A	3103	2995	38.34
4	A	3096	2988	28.31
5	A	3092	2984	9.91
6	A	3046	2939	30.70
7	A	3027	2922	23.20
8	A	3023	2917	27.06
9	A	3019	2914	4.05
10	A	2700	2606	7.40
11	A	1519	1466	6.27
12	A	1515	1462	5.67
13	A	1506	1453	2.17
14	A	1497	1445	0.49
15	A	1484	1432	3.61
16	A	1426	1376	4.00
17	A	1405	1356	2.96
18	A	1369	1321	3.36
19	A	1352	1305	0.81
20	A	1269	1224	29.69
21	A	1236	1192	3.68
22	A	1193	1151	5.38
23	A	1141	1101	3.27
24	A	1074	1037	2.40
25	A	970	936	0.94
26	A	964	930	0.71
27	A	925	893	1.28
28	A	896	864	1.60
29	A	868	838	1.85
30	A	792	764	3.15
31	A	721	696	2.15
32	A	406	392	0.12
33	A	376	363	1.10
34	A	323	312	0.14
35	A	241	232	0.11
36	A	217	209	0.17
37	A	196	189	4.02
38	A	178	172	11.80
39	A	87	84	6.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.989	1.455	0.167
H2	0.084	2.031	-0.048
H3	1.153	1.482	1.251
H4	1.834	1.959	-0.314
S5	-1.902	0.064	-0.123
H6	-2.691	-0.861	0.448
C7	2.170	-0.770	-0.055
H8	2.112	-1.796	-0.434
H9	3.022	-0.279	-0.538
H10	2.380	-0.818	1.020
C11	-0.304	-0.735	0.320
H12	-0.334	-1.770	-0.031
H13	-0.200	-0.735	1.410
C14	0.873	0.007	-0.328
H15	0.702	0.023	-1.413

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0944	1.0969	1.0951	3.2212	4.3566	2.5286	3.4913	2.7636	2.7981	2.5476	3.4913	2.7847	1.5342	2.1513
H2	1.0944		1.7699	1.7716	2.7961	4.0381	3.4927	4.3483	3.7698	3.8121	2.8174	3.8239	3.1396	2.1904	2.5058
H3	1.0969	1.7699		1.7718	3.6382	4.5731	2.7951	3.8086	3.1298	2.6172	2.8120	3.7994	2.6027	2.1788	3.0707
H4	1.0951	1.7716	1.7718		4.1933	5.3854	2.7617	3.7671	2.5441	3.1292	3.4970	4.3227	3.7904	2.1754	2.4975
S5	3.2212	2.7961	3.6382	4.1933		1.3428	4.1575	4.4348	4.9535	4.5189	1.8414	2.4143	2.4260	2.7836	2.9063
H6	4.3566	4.0381	4.5731	5.3854	1.3428		4.8877	4.9714	5.8262	5.1028	2.3938	2.5703	2.6728	3.7492	3.9689
C7	2.5286	3.4927	2.7951	2.7617	4.1575	4.8877		1.0954	1.0950	1.0968	2.5024	2.6973	2.7871	1.5363	2.1507
H8	3.4913	4.3483	3.8086	3.7671	4.4348	4.9714	1.0954		1.7718	1.7730	2.7437	2.4795	3.1421	2.1900	2.5000
H9	2.7636	3.7698	3.1298	2.5441	4.9535	5.8262	1.0950	1.7718		1.7696	3.4646	3.7075	3.7929	2.1779	2.4974
H10	2.7981	3.8121	2.6172	3.1292	4.5189	5.1028	1.0968	1.7730	1.7696		2.7744	3.0625	2.6106	2.1836	3.0724
C11	2.5476	2.8174	2.8120	3.4970	1.8414	2.3938	2.5024	2.7437	3.4646	2.7744		1.0931	1.0949	1.5349	2.1418
H12	3.4913	3.8239	3.7994	4.3227	2.4143	2.5703	2.6973	2.4795	3.7075	3.0625	1.0931		1.7795	2.1690	2.4890
H13	2.7847	3.1396	2.6027	3.7904	2.4260	2.6728	2.7871	3.1421	3.7929	2.6106	1.0949	1.7795		2.1734	3.0586
C14	1.5342	2.1904	2.1788	2.1754	2.7836	3.7492	1.5363	2.1900	2.1779	2.1836	1.5349	2.1690	2.1734		1.0982
H15	2.1513	2.5058	3.0707	2.4975	2.9063	3.9689	2.1507	2.5000	2.4974	3.0724	2.1418	2.4890	3.0586	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.877	C1	C14	C11	112.212
C1	C14	H15	108.489	H2	C1	H3	107.749
H2	C1	H4	108.024	H2	C1	C14	111.794
H3	C1	H4	107.862	H3	C1	C14	110.716
H4	C1	C14	110.549	S5	C11	H12	107.989
S5	C11	H13	108.745	S5	C11	C14	110.737
H6	S5	C11	96.223	C7	C14	C11	109.133
C7	C14	H15	108.294	H8	C7	H9	107.970
H8	C7	H10	107.953	H8	C7	C14	111.541
H9	C7	H10	107.680	H9	C7	C14	110.597
H10	C7	C14	110.951	C11	C14	H15	107.708
H12	C11	H13	108.841	H12	C11	C14	110.114
H13	C11	C14	110.353

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

using model chemistry: TPSSh/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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All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

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

States and conformations

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