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	hartrees
Energy at 0K	-555.394035
Energy at 298.15K	-555.404960
HF Energy	-554.803981
Nuclear repulsion energy	234.936346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3000	26.94
2	A	3241	2994	33.69
3	A	3236	2989	44.73
4	A	3229	2983	25.54
5	A	3225	2979	6.35
6	A	3183	2940	29.58
7	A	3158	2917	21.28
8	A	3155	2915	4.15
9	A	3151	2911	20.64
10	A	2844	2627	22.78
11	A	1605	1483	13.95
12	A	1600	1478	3.28
13	A	1594	1472	3.58
14	A	1585	1464	1.66
15	A	1578	1458	3.94
16	A	1523	1407	8.90
17	A	1508	1393	6.06
18	A	1471	1359	4.36
19	A	1456	1345	2.91
20	A	1378	1273	25.12
21	A	1321	1221	3.66
22	A	1271	1174	5.07
23	A	1222	1129	3.07
24	A	1166	1077	2.85
25	A	1041	962	1.30
26	A	1029	950	0.38
27	A	989	913	1.56
28	A	971	897	3.70
29	A	934	863	1.52
30	A	859	794	2.29
31	A	781	721	1.42
32	A	451	416	0.07
33	A	417	385	1.08
34	A	359	331	0.12
35	A	267	247	0.05
36	A	239	221	0.36
37	A	221	204	1.78
38	A	174	161	16.37
39	A	87	80	10.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.014	1.445	0.165
H2	0.133	2.043	-0.055
H3	1.173	1.468	1.244
H4	1.870	1.923	-0.310
S5	-1.899	0.066	-0.126
H6	-2.691	-0.843	0.448
C7	2.148	-0.785	-0.061
H8	2.073	-1.803	-0.442
H9	3.001	-0.309	-0.542
H10	2.356	-0.839	1.009
C11	-0.313	-0.712	0.329
H12	-0.330	-1.749	0.004
H13	-0.197	-0.695	1.412
C14	0.868	0.006	-0.324
H15	0.693	0.022	-1.402

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0880	1.0911	1.0895	3.2364	4.3637	2.5110	3.4692	2.7426	2.7803	2.5375	3.4693	2.7575	1.5264	2.1403
H2	1.0880		1.7612	1.7604	2.8361	4.0690	3.4723	4.3250	3.7412	3.7928	2.8171	3.8213	3.1244	2.1823	2.4924
H3	1.0911	1.7612		1.7627	3.6444	4.5723	2.7794	3.7879	3.1123	2.6034	2.7922	3.7615	2.5665	2.1651	3.0530
H4	1.0895	1.7604	1.7627		4.2063	5.3880	2.7332	3.7337	2.5126	3.0991	3.4810	4.2928	3.7545	2.1634	2.4884
S5	3.2364	2.8361	3.6444	4.2063		1.3350	4.1357	4.4010	4.9322	4.4963	1.8243	2.4029	2.4167	2.7748	2.8897
H6	4.3637	4.0690	4.5723	5.3880	1.3350		4.8652	4.9400	5.8019	5.0782	2.3844	2.5671	2.6772	3.7390	3.9523
C7	2.5110	3.4723	2.7794	2.7332	4.1357	4.8652		1.0897	1.0894	1.0909	2.4921	2.6597	2.7704	1.5271	2.1367
H8	3.4692	4.3250	3.7879	3.7337	4.4010	4.9400	1.0897		1.7619	1.7643	2.7342	2.4446	3.1331	2.1767	2.4813
H9	2.7426	3.7412	3.1123	2.5126	4.9322	5.8019	1.0894	1.7619		1.7612	3.4502	3.6703	3.7680	2.1674	2.4852
H10	2.7803	3.7928	2.6034	3.0991	4.4963	5.0782	1.0909	1.7643	1.7612		2.7574	3.0093	2.5895	2.1692	3.0529
C11	2.5375	2.8171	2.7922	3.4810	1.8243	2.3844	2.4921	2.7342	3.4502	2.7574		1.0876	1.0891	1.5282	2.1324
H12	3.4693	3.8213	3.7615	4.2928	2.4029	2.5671	2.6597	2.4446	3.6703	3.0093	1.0876		1.7638	2.1505	2.4825
H13	2.7575	3.1244	2.5665	3.7545	2.4167	2.6772	2.7704	3.1331	3.7680	2.5895	1.0891	1.7638		2.1539	3.0374
C14	1.5264	2.1823	2.1651	2.1634	2.7748	3.7390	1.5271	2.1767	2.1674	2.1692	1.5282	2.1505	2.1539		1.0925
H15	2.1403	2.4924	3.0530	2.4884	2.8897	3.9523	2.1367	2.4813	2.4852	3.0529	2.1324	2.4825	3.0374	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.645	C1	C14	C11	112.343
C1	C14	H15	108.493	H2	C1	H3	107.845
H2	C1	H4	107.893	H2	C1	C14	112.089
H3	C1	H4	107.874	H3	C1	C14	110.514
H4	C1	C14	110.475	S5	C11	H12	108.561
S5	C11	H13	109.494	S5	C11	C14	111.413
H6	S5	C11	96.779	C7	C14	C11	109.307
C7	C14	H15	108.165	H8	C7	H9	107.903
H8	C7	H10	108.009	H8	C7	C14	111.478
H9	C7	H10	107.751	H9	C7	C14	110.750
H10	C7	C14	110.804	C11	C14	H15	107.755
H12	C11	H13	108.255	H12	C11	C14	109.437
H13	C11	C14	109.617

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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