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	hartrees
Energy at 0K	-553.397721
Energy at 298.15K	-553.408223
Nuclear repulsion energy	230.795728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3052	20.27
2	A	3062	3035	22.09
3	A	3055	3027	37.65
4	A	3051	3024	20.71
5	A	3046	3018	5.98
6	A	3011	2984	17.66
7	A	2989	2962	4.26
8	A	2977	2950	12.30
9	A	2974	2947	19.48
10	A	2399	2377	40.79
11	A	1526	1512	20.12
12	A	1523	1509	5.95
13	A	1510	1497	6.28
14	A	1504	1490	0.06
15	A	1474	1461	5.22
16	A	1420	1407	13.47
17	A	1401	1389	13.98
18	A	1356	1344	2.42
19	A	1332	1320	1.12
20	A	1254	1243	24.52
21	A	1233	1222	3.86
22	A	1184	1174	7.69
23	A	1124	1114	5.48
24	A	1068	1059	3.93
25	A	967	958	0.41
26	A	957	948	3.30
27	A	941	932	5.58
28	A	863	855	0.07
29	A	858	851	7.89
30	A	763	756	7.29
31	A	681	675	4.68
32	A	417	413	0.36
33	A	388	385	1.75
34	A	325	322	0.57
35	A	260	257	0.16
36	A	234	232	0.15
37	A	205	203	3.59
38	A	139	138	8.17
39	A	64	63	24.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.970	1.459	0.174
H2	0.026	2.000	-0.011
H3	1.162	1.459	1.263
H4	1.792	2.000	-0.327
S5	-1.937	0.064	-0.122
H6	-2.734	-0.936	0.414
C7	2.215	-0.743	-0.061
H8	2.176	-1.781	-0.438
H9	3.057	-0.224	-0.552
H10	2.410	-0.769	1.027
C11	-0.262	-0.763	0.332
H12	-0.299	-1.805	-0.025
H13	-0.152	-0.737	1.429
C14	0.888	0.005	-0.343
H15	0.703	0.015	-1.435

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1038	1.1060	1.1044	3.2378	4.4173	2.5405	3.5109	2.7777	2.7872	2.5460	3.5076	2.7671	1.5454	2.1781
H2	1.1038		1.7913	1.7944	2.7593	4.0520	3.5099	4.3705	3.7984	3.7992	2.7997	3.8191	3.0983	2.1987	2.5350
H3	1.1060	1.7913		1.7936	3.6703	4.6518	2.7766	3.7969	3.1170	2.5648	2.7989	3.8010	2.5645	2.1837	3.0942
H4	1.1044	1.7944	1.7936		4.2067	5.4456	2.7880	3.8019	2.5683	3.1438	3.5059	4.3523	3.7887	2.1904	2.5208
S5	3.2378	2.7593	3.6703	4.2067		1.3866	4.2299	4.5188	5.0209	4.5732	1.9225	2.4872	2.4975	2.8341	2.9485
H6	4.4173	4.0520	4.6518	5.4456	1.3866		4.9753	5.0543	5.9142	5.1834	2.4791	2.6224	2.7821	3.8179	4.0166
C7	2.5405	3.5099	2.7766	2.7880	4.2299	4.9753		1.1049	1.1045	1.1058	2.5082	2.7291	2.7967	1.5490	2.1787
H8	3.5109	4.3705	3.7969	3.8019	4.5188	5.0543	1.1049		1.7929	1.7955	2.7520	2.5092	3.1612	2.2039	2.5275
H9	2.7777	3.7984	3.1170	2.5683	5.0209	5.9142	1.1045	1.7929		1.7912	3.4774	3.7472	3.8059	2.1913	2.5257
H10	2.7872	3.7992	2.5648	3.1438	4.5732	5.1834	1.1058	1.7955	1.7912		2.7614	3.0853	2.5935	2.1895	3.0967
C11	2.5460	2.7997	2.7989	3.5059	1.9225	2.4791	2.5082	2.7520	3.4774	2.7614		1.1019	1.1028	1.5393	2.1586
H12	3.5076	3.8191	3.8010	4.3523	2.4872	2.6224	2.7291	2.5092	3.7472	3.0853	1.1019		1.8103	2.1877	2.5106
H13	2.7671	3.0983	2.5645	3.7887	2.4975	2.7821	2.7967	3.1612	3.8059	2.5935	1.1028	1.8103		2.1847	3.0819
C14	1.5454	2.1987	2.1837	2.1904	2.8341	3.8179	1.5490	2.2039	2.1913	2.1895	1.5393	2.1877	2.1847		1.1072
H15	2.1781	2.5350	3.0942	2.5208	2.9485	4.0166	2.1787	2.5275	2.5257	3.0967	2.1586	2.5106	3.0819	1.1072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.369	C1	C14	C11	111.249
C1	C14	H15	109.284	H2	C1	H3	108.310
H2	C1	H4	108.705	H2	C1	C14	111.092
H3	C1	H4	108.472	H3	C1	C14	109.786
H4	C1	C14	110.407	S5	C11	H12	107.525
S5	C11	H13	108.211	S5	C11	C14	109.408
H6	S5	C11	95.676	C7	C14	C11	108.613
C7	C14	H15	109.079	H8	C7	H9	108.479
H8	C7	H10	108.622	H8	C7	C14	111.185
H9	C7	H10	108.268	H9	C7	C14	110.211
H10	C7	C14	110.001	C11	C14	H15	108.193
H12	C11	H13	110.388	H12	C11	C14	110.758
H13	C11	C14	110.464

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

using model chemistry: PBEPBE/3-21G

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	-0.573
2	H	0.231
3	H	0.198
4	H	0.202
5	S	-0.018
6	H	0.086
7	C	-0.564
8	H	0.201
9	H	0.209
10	H	0.201
11	C	-0.596
12	H	0.238
13	H	0.236
14	C	-0.278
15	H	0.226

	x	y	z	Total
	1.250	-1.396	0.733	2.012
CHELPG
AIM
ESP

	x	y	z
x	10.708	0.052	-0.063
y	0.052	7.999	-0.436
z	-0.063	-0.436	6.671

<r²>	206.003
(<r²>)^1/2	14.353

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

using model chemistry: PBEPBE/3-21G

States and conformations

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