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	hartrees
Energy at 0K	-550.351951
Energy at 298.15K	-550.362364
Nuclear repulsion energy	231.316824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3107	2.19
2	A	3479	3105	4.60
3	A	3478	3104	1.90
4	A	3477	3103	1.04
5	A	3409	3043	9.26
6	A	3360	2999	3.30
7	A	3310	2954	2.90
8	A	3308	2952	2.93
9	A	3300	2945	6.12
10	A	2957	2639	27.63
11	A	1695	1513	1.89
12	A	1691	1509	4.99
13	A	1689	1507	1.53
14	A	1682	1501	1.25
15	A	1678	1497	2.33
16	A	1583	1413	1.06
17	A	1568	1399	1.46
18	A	1504	1343	3.51
19	A	1491	1330	3.11
20	A	1406	1254	21.49
21	A	1347	1202	3.00
22	A	1292	1153	8.55
23	A	1245	1111	5.99
24	A	1181	1054	1.59
25	A	1078	962	1.68
26	A	1054	940	0.31
27	A	1026	915	3.12
28	A	1021	911	1.97
29	A	955	852	1.11
30	A	898	802	0.36
31	A	823	734	1.47
32	A	441	394	0.47
33	A	406	362	0.27
34	A	342	306	0.01
35	A	239	214	0.21
36	A	216	192	0.37
37	A	201	179	1.12
38	A	173	154	9.26
39	A	96	86	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	1.476	0.177
H2	0.068	2.026	-0.014
H3	1.200	1.495	1.260
H4	1.826	1.994	-0.335
S5	-1.923	0.058	-0.138
H6	-2.674	-0.819	0.584
C7	2.205	-0.781	-0.058
H8	2.135	-1.808	-0.450
H9	3.056	-0.281	-0.545
H10	2.407	-0.835	1.022
C11	-0.331	-0.735	0.327
H12	-0.320	-1.791	-0.001
H13	-0.200	-0.731	1.425
C14	0.883	0.005	-0.331
H15	0.718	0.030	-1.426

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1007	1.1007	1.1005	3.2653	4.3523	2.5684	3.5297	2.7981	2.8336	2.5860	3.5283	2.8057	1.5609	2.1775
H2	1.1007		1.7849	1.7876	2.8018	3.9960	3.5283	4.3772	3.8126	3.8382	2.8106	3.8365	3.1217	2.2023	2.5300
H3	1.1007	1.7849		1.7854	3.7105	4.5623	2.8158	3.8348	3.1399	2.6349	2.8609	3.8331	2.6344	2.2027	3.0970
H4	1.1005	1.7876	1.7854		4.2238	5.3860	2.8149	3.8161	2.5953	3.1917	3.5415	4.3639	3.8252	2.2015	2.5053
S5	3.2653	2.8018	3.7105	4.2238		1.3620	4.2129	4.4772	5.0072	4.5709	1.8385	2.4512	2.4572	2.8132	2.9378
H6	4.3523	3.9960	4.5623	5.3860	1.3620		4.9211	5.0174	5.8651	5.1000	2.3585	2.6133	2.6151	3.7643	4.0326
C7	2.5684	3.5283	2.8158	2.8149	4.2129	4.9211		1.1008	1.1008	1.1009	2.5654	2.7196	2.8257	1.5617	2.1766
H8	3.5297	4.3772	3.8348	3.8161	4.4772	5.0174	1.1008		1.7853	1.7857	2.7994	2.4957	3.1821	2.2059	2.5169
H9	2.7981	3.8126	3.1399	2.5953	5.0072	5.8651	1.1008	1.7853		1.7845	3.5272	3.7380	3.8320	2.2022	2.5181
H10	2.8336	3.8382	2.6349	3.1917	4.5709	5.1000	1.1009	1.7857	1.7845		2.8267	3.0652	2.6396	2.2046	3.0974
C11	2.5860	2.8106	2.8609	3.5415	1.8385	2.3585	2.5654	2.7994	3.5272	2.8267		1.1055	1.1056	1.5672	2.1813
H12	3.5283	3.8365	3.8331	4.3639	2.4512	2.6133	2.7196	2.4957	3.7380	3.0652	1.1055		1.7804	2.1866	2.5340
H13	2.8057	3.1217	2.6344	3.8252	2.4572	2.6151	2.8257	3.1821	3.8320	2.6396	1.1056	1.7804		2.1908	3.0899
C14	1.5609	2.2023	2.2027	2.2015	2.8132	3.7643	1.5617	2.2059	2.2022	2.2046	1.5672	2.1866	2.1908		1.1070
H15	2.1775	2.5300	3.0970	2.5053	2.9378	4.0326	2.1766	2.5169	2.5181	3.0974	2.1813	2.5340	3.0899	1.1070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.678	C1	C14	C11	111.526
C1	C14	H15	108.208	H2	C1	H3	108.344
H2	C1	H4	108.602	H2	C1	C14	110.485
H3	C1	H4	108.402	H3	C1	C14	110.511
H4	C1	C14	110.428	S5	C11	H12	110.233
S5	C11	H13	110.669	S5	C11	C14	111.134
H6	S5	C11	93.747	C7	C14	C11	110.152
C7	C14	H15	108.083	H8	C7	H9	108.373
H8	C7	H10	108.394	H8	C7	C14	110.699
H9	C7	H10	108.297	H9	C7	C14	110.410
H10	C7	C14	110.588	C11	C14	H15	108.074
H12	C11	H13	107.256	H12	C11	C14	108.562
H13	C11	C14	108.877

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

using model chemistry: B3LYP/STO-3G

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	-0.221
2	H	0.076
3	H	0.070
4	H	0.071
5	S	0.087
6	H	-0.027
7	C	-0.218
8	H	0.071
9	H	0.072
10	H	0.070
11	C	-0.213
12	H	0.069
13	H	0.068
14	C	-0.043
15	H	0.068

	x	y	z	Total
	0.333	-0.683	0.473	0.895
CHELPG
AIM
ESP

	x	y	z
x	5.600	0.015	-0.172
y	0.015	4.030	-0.393
z	-0.172	-0.393	3.484

<r²>	203.411
(<r²>)^1/2	14.262

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

using model chemistry: B3LYP/STO-3G

States and conformations

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