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	hartrees
Energy at 0K	-556.741719
Energy at 298.15K	-556.752314
HF Energy	-556.741719
Nuclear repulsion energy	233.709081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	2997	26.09
2	A	3096	2996	22.23
3	A	3087	2987	37.01
4	A	3081	2981	38.10
5	A	3076	2976	7.70
6	A	3044	2945	28.08
7	A	3023	2925	22.26
8	A	3018	2920	23.00
9	A	3007	2910	3.46
10	A	2678	2591	3.50
11	A	1509	1460	11.63
12	A	1505	1456	6.08
13	A	1496	1448	3.90
14	A	1489	1440	0.69
15	A	1480	1432	3.23
16	A	1424	1378	6.96
17	A	1405	1359	6.14
18	A	1374	1329	2.64
19	A	1358	1314	0.71
20	A	1278	1236	20.76
21	A	1239	1199	3.26
22	A	1193	1155	5.71
23	A	1141	1104	2.88
24	A	1082	1047	2.65
25	A	970	939	1.11
26	A	968	937	0.25
27	A	937	906	1.53
28	A	899	870	1.58
29	A	877	848	1.79
30	A	790	764	2.96
31	A	718	694	2.44
32	A	424	410	0.13
33	A	390	377	1.00
34	A	335	324	0.12
35	A	244	236	0.15
36	A	218	211	0.09
37	A	203	196	1.43
38	A	151	146	7.42
39	A	76	73	8.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.015	1.451	0.164
H2	0.123	2.040	-0.048
H3	1.185	1.482	1.243
H4	1.862	1.938	-0.321
S5	-1.912	0.067	-0.125
H6	-2.705	-0.872	0.419
C7	2.163	-0.784	-0.063
H8	2.089	-1.805	-0.441
H9	3.013	-0.307	-0.553
H10	2.383	-0.835	1.006
C11	-0.305	-0.719	0.333
H12	-0.333	-1.755	0.000
H13	-0.203	-0.704	1.418
C14	0.875	0.006	-0.320
H15	0.697	0.021	-1.400

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0897	1.0928	1.0909	3.2510	4.3936	2.5226	3.4815	2.7560	2.7942	2.5456	3.4818	2.7744	1.5303	2.1426
H2	1.0897		1.7624	1.7627	2.8363	4.0871	3.4836	4.3365	3.7567	3.8063	2.8183	3.8231	3.1284	2.1858	2.4965
H3	1.0928	1.7624		1.7644	3.6699	4.6213	2.7927	3.8027	3.1257	2.6201	2.8098	3.7855	2.5950	2.1725	3.0591
H4	1.0909	1.7627	1.7644		4.2173	5.4136	2.7507	3.7521	2.5335	3.1184	3.4906	4.3084	3.7771	2.1695	2.4889
S5	3.2510	2.8363	3.6699	4.2173		1.3444	4.1636	4.4291	4.9580	4.5327	1.8467	2.4144	2.4289	2.7951	2.9048
H6	4.3936	4.0871	4.6213	5.4136	1.3444		4.8930	4.9596	5.8279	5.1225	2.4067	2.5655	2.7001	3.7603	3.9606
C7	2.5226	3.4836	2.7927	2.7507	4.1636	4.8930		1.0912	1.0909	1.0927	2.5005	2.6792	2.7922	1.5323	2.1407
H8	3.4815	4.3365	3.8027	3.7521	4.4291	4.9596	1.0912		1.7637	1.7658	2.7405	2.4628	3.1496	2.1837	2.4886
H9	2.7560	3.7567	3.1257	2.5335	4.9580	5.8279	1.0909	1.7637		1.7624	3.4589	3.6879	3.7925	2.1730	2.4873
H10	2.7942	3.8063	2.6201	3.1184	4.5327	5.1225	1.0927	1.7658	1.7624		2.7738	3.0391	2.6218	2.1772	3.0599
C11	2.5456	2.8183	2.8098	3.4906	1.8467	2.4067	2.5005	2.7405	3.4589	2.7738		1.0884	1.0905	1.5314	2.1341
H12	3.4818	3.8231	3.7855	4.3084	2.4144	2.5655	2.6792	2.4628	3.6879	3.0391	1.0884		1.7699	2.1598	2.4856
H13	2.7744	3.1284	2.5950	3.7771	2.4289	2.7001	2.7922	3.1496	3.7925	2.6218	1.0905	1.7699		2.1650	3.0457
C14	1.5303	2.1858	2.1725	2.1695	2.7951	3.7603	1.5323	2.1837	2.1730	2.1772	1.5314	2.1598	2.1650		1.0943
H15	2.1426	2.4965	3.0591	2.4889	2.9048	3.9606	2.1407	2.4886	2.4873	3.0599	2.1341	2.4856	3.0457	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.909	C1	C14	C11	112.488
C1	C14	H15	108.300	H2	C1	H3	107.703
H2	C1	H4	107.870	H2	C1	C14	111.977
H3	C1	H4	107.800	H3	C1	C14	110.725
H4	C1	C14	110.604	S5	C11	H12	107.879
S5	C11	H13	108.827	S5	C11	C14	111.326
H6	S5	C11	96.643	C7	C14	C11	109.402
C7	C14	H15	108.013	H8	C7	H9	107.855
H8	C7	H10	107.919	H8	C7	C14	111.577
H9	C7	H10	107.628	H9	C7	C14	110.735
H10	C7	C14	110.967	C11	C14	H15	107.567
H12	C11	H13	108.640	H12	C11	C14	109.904
H13	C11	C14	110.191

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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