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	hartrees
Energy at 0K	-554.854142
Energy at 298.15K	-554.865146
Nuclear repulsion energy	234.248185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	2956	44.44
2	A	3256	2945	44.49
3	A	3240	2930	106.81
4	A	3233	2924	51.09
5	A	3226	2917	9.62
6	A	3217	2909	37.45
7	A	3180	2876	14.70
8	A	3178	2874	23.61
9	A	3170	2867	32.18
10	A	2830	2560	16.81
11	A	1646	1488	13.72
12	A	1638	1482	2.88
13	A	1632	1476	3.77
14	A	1623	1468	1.47
15	A	1616	1461	3.68
16	A	1563	1413	7.01
17	A	1546	1398	3.83
18	A	1509	1365	6.00
19	A	1490	1347	3.72
20	A	1417	1281	37.85
21	A	1355	1225	5.23
22	A	1295	1171	6.23
23	A	1240	1122	3.86
24	A	1190	1076	5.21
25	A	1052	952	0.82
26	A	1042	942	0.16
27	A	1012	915	1.02
28	A	986	891	3.65
29	A	953	862	2.21
30	A	857	775	3.90
31	A	776	702	3.47
32	A	458	415	0.11
33	A	422	382	1.63
34	A	364	329	0.25
35	A	271	245	0.09
36	A	242	219	0.41
37	A	223	201	1.79
38	A	173	156	18.04
39	A	80	73	12.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.039	1.449	0.164
H2	0.170	2.057	-0.052
H3	1.205	1.481	1.238
H4	1.893	1.915	-0.315
S5	-1.912	0.065	-0.132
H6	-2.707	-0.816	0.471
C7	2.148	-0.801	-0.065
H8	2.064	-1.813	-0.448
H9	3.002	-0.337	-0.549
H10	2.369	-0.865	0.997
C11	-0.316	-0.702	0.340
H12	-0.342	-1.737	0.030
H13	-0.218	-0.671	1.418
C14	0.872	0.006	-0.320
H15	0.695	0.023	-1.393

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0831	1.0868	1.0851	3.2725	4.3880	2.5186	3.4734	2.7477	2.7952	2.5479	3.4751	2.7650	1.5306	2.1390
H2	1.0831		1.7514	1.7495	2.8823	4.0993	3.4764	4.3274	3.7419	3.8046	2.8289	3.8300	3.1234	2.1845	2.4924
H3	1.0868	1.7514		1.7532	3.6873	4.6009	2.7922	3.7991	3.1188	2.6299	2.8084	3.7701	2.5867	2.1711	3.0508
H4	1.0851	1.7495	1.7532		4.2352	5.4075	2.7394	3.7345	2.5211	3.1106	3.4872	4.2962	3.7618	2.1649	2.4857
S5	3.2725	2.8823	3.6873	4.2352		1.3312	4.1522	4.4089	4.9479	4.5234	1.8322	2.3959	2.4107	2.7911	2.8961
H6	4.3880	4.0993	4.6009	5.4075	1.3312		4.8849	4.9603	5.8190	5.1028	2.3971	2.5763	2.6666	3.7566	3.9687
C7	2.5186	3.4764	2.7922	2.7394	4.1522	4.8849		1.0853	1.0850	1.0867	2.4996	2.6624	2.7959	1.5314	2.1340
H8	3.4734	4.3274	3.7991	3.7345	4.4089	4.9603	1.0853		1.7514	1.7548	2.7426	2.4544	3.1615	2.1789	2.4778
H9	2.7477	3.7419	3.1188	2.5211	4.9479	5.8190	1.0850	1.7514		1.7517	3.4543	3.6711	3.7878	2.1693	2.4830
H10	2.7952	3.8046	2.6299	3.1106	4.5234	5.1028	1.0867	1.7548	1.7517		2.7687	3.0073	2.6278	2.1755	3.0497
C11	2.5479	2.8289	2.8084	3.4872	1.8322	2.3971	2.4996	2.7426	3.4543	2.7687		1.0813	1.0829	1.5327	2.1329
H12	3.4751	3.8300	3.7701	4.2962	2.3959	2.5763	2.6624	2.4544	3.6711	3.0073	1.0813		1.7548	2.1534	2.4895
H13	2.7650	3.1234	2.5867	3.7618	2.4107	2.6666	2.7959	3.1615	3.7878	2.6278	1.0829	1.7548		2.1606	3.0356
C14	1.5306	2.1845	2.1711	2.1649	2.7911	3.7566	1.5314	2.1789	2.1693	2.1755	1.5327	2.1534	2.1606		1.0874
H15	2.1390	2.4924	3.0508	2.4857	2.8961	3.9687	2.1340	2.4778	2.4830	3.0497	2.1329	2.4895	3.0356	1.0874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.680	C1	C14	C11	112.563
C1	C14	H15	108.393	H2	C1	H3	107.635
H2	C1	H4	107.585	H2	C1	C14	112.264
H3	C1	H4	107.648	H3	C1	C14	110.955
H4	C1	C14	110.563	S5	C11	H12	107.844
S5	C11	H13	108.847	S5	C11	C14	111.780
H6	S5	C11	97.267	C7	C14	C11	109.327
C7	C14	H15	107.948	H8	C7	H9	107.607
H8	C7	H10	107.783	H8	C7	C14	111.612
H9	C7	H10	107.537	H9	C7	C14	110.864
H10	C7	C14	111.252	C11	C14	H15	107.778
H12	C11	H13	108.349	H12	C11	C14	109.727
H13	C11	C14	110.203

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.606	-0.296	-0.556
2	H	0.239	0.084	0.169
3	H	0.203	0.042	0.125
4	H	0.212	0.044	0.113
5	S	-0.116	-0.398	-0.379
6	H	0.134	0.224	0.240
7	C	-0.603	-0.447	-0.614
8	H	0.212	0.077	0.125
9	H	0.217	0.092	0.141
10	H	0.206	0.090	0.147
11	C	-0.535	-0.272	-0.550
12	H	0.243	0.098	0.191
13	H	0.237	0.102	0.198
14	C	-0.262	0.651	0.677
15	H	0.218	-0.091	-0.027

	x	y	z	Total
	1.169	-1.217	0.728	1.838
CHELPG
AIM
ESP	1.132	-1.247	0.741	1.840

	x	y	z
x	10.764	-0.149	0.024
y	-0.149	8.360	-0.372
z	0.024	-0.372	7.401

<r²>	202.872
(<r²>)^1/2	14.243

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

using model chemistry: HF/6-311G*

States and conformations

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