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	hartrees
Energy at 0K	-37.720836
Energy at 298.15K	-37.731786
Nuclear repulsion energy	105.981137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	2961	50.03
2	A	3264	2949	49.84
3	A	3248	2935	119.23
4	A	3241	2928	54.12
5	A	3234	2922	9.42
6	A	3220	2909	42.54
7	A	3190	2882	6.21
8	A	3179	2872	36.21
9	A	3171	2864	37.59
10	A	2853	2577	15.48
11	A	1641	1482	10.59
12	A	1635	1477	2.75
13	A	1629	1472	3.30
14	A	1620	1464	1.54
15	A	1614	1458	3.26
16	A	1560	1409	5.24
17	A	1545	1395	2.65
18	A	1505	1359	5.61
19	A	1482	1339	2.98
20	A	1404	1269	38.54
21	A	1343	1213	4.84
22	A	1288	1164	6.07
23	A	1234	1115	3.07
24	A	1178	1064	2.50
25	A	1047	946	0.62
26	A	1037	936	0.13
27	A	1003	906	0.77
28	A	982	887	3.48
29	A	944	853	1.03
30	A	856	773	3.95
31	A	776	701	2.97
32	A	452	408	0.15
33	A	415	375	1.64
34	A	359	324	0.23
35	A	264	239	0.07
36	A	232	210	0.52
37	A	219	198	1.59
38	A	178	160	17.09
39	A	80	72	10.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	1.451	0.151
H2	-0.122	2.088	-0.092
H3	0.861	1.478	1.231
H4	1.609	1.887	-0.307
S5	-2.275	0.156	-0.242
H6	-3.121	-0.702	0.337
C7	1.768	-0.847	-0.041
H8	1.661	-1.858	-0.427
H9	2.653	-0.409	-0.498
H10	1.950	-0.915	1.031
C11	-0.715	-0.663	0.290
H12	-0.763	-1.702	-0.015
H13	-0.650	-0.626	1.373
C14	0.522	0.007	-0.340
H15	0.378	0.026	-1.419

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0855	1.0890	1.0875	3.2902	4.4107	2.5314	3.4874	2.7572	2.8067	2.5614	3.4905	2.7748	1.5390	2.1485
H2	1.0855		1.7567	1.7553	2.8965	4.1183	3.4903	4.3420	3.7542	3.8165	2.8397	3.8442	3.1291	2.1919	2.5022
H3	1.0890	1.7567		1.7582	3.7087	4.6271	2.8008	3.8102	3.1240	2.6370	2.8204	3.7823	2.5952	2.1789	3.0602
H4	1.0875	1.7553	1.7582		4.2525	5.4303	2.7511	3.7469	2.5293	3.1239	3.5014	4.3120	3.7741	2.1721	2.4929
S5	3.2902	2.8965	3.7087	4.2525		1.3371	4.1705	4.4249	4.9664	4.5404	1.8409	2.4063	2.4213	2.8022	2.9049
H6	4.4107	4.1183	4.6271	5.4303	1.3371		4.9060	4.9787	5.8410	5.1223	2.4070	2.5853	2.6804	3.7722	3.9820
C7	2.5314	3.4903	2.8008	2.7511	4.1705	4.9060		1.0877	1.0874	1.0889	2.5117	2.6722	2.8099	1.5400	2.1434
H8	3.4874	4.3420	3.8102	3.7469	4.4249	4.9787	1.0877		1.7569	1.7598	2.7542	2.4639	3.1776	2.1867	2.4855
H9	2.7572	3.7542	3.1240	2.5293	4.9664	5.8410	1.0874	1.7569		1.7569	3.4677	3.6842	3.8020	2.1769	2.4925
H10	2.8067	3.8165	2.6370	3.1239	4.5404	5.1223	1.0889	1.7598	1.7569		2.7768	3.0118	2.6379	2.1835	3.0590
C11	2.5614	2.8397	2.8204	3.5014	1.8409	2.4070	2.5117	2.7542	3.4677	2.7768		1.0839	1.0853	1.5410	2.1427
H12	3.4905	3.8442	3.7823	4.3120	2.4063	2.5853	2.6722	2.4639	3.6842	3.0118	1.0839		1.7594	2.1626	2.5021
H13	2.7748	3.1291	2.5952	3.7741	2.4213	2.6804	2.8099	3.1776	3.8020	2.6379	1.0853	1.7594		2.1698	3.0461
C14	1.5390	2.1919	2.1789	2.1721	2.8022	3.7722	1.5400	2.1867	2.1769	2.1835	1.5410	2.1626	2.1698		1.0890
H15	2.1485	2.5022	3.0602	2.4929	2.9049	3.9820	2.1434	2.4855	2.4925	3.0590	2.1427	2.5021	3.0461	1.0890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.599	C1	C14	C11	112.532
C1	C14	H15	108.467	H2	C1	H3	107.782
H2	C1	H4	107.757	H2	C1	C14	112.110
H3	C1	H4	107.768	H3	C1	C14	110.854
H4	C1	C14	110.403	S5	C11	H12	107.895
S5	C11	H13	108.924	S5	C11	C14	111.599
H6	S5	C11	97.198	C7	C14	C11	109.218
C7	C14	H15	108.003	H8	C7	H9	107.751
H8	C7	H10	107.905	H8	C7	C14	111.482
H9	C7	H10	107.664	H9	C7	C14	110.723
H10	C7	C14	111.154	C11	C14	H15	107.882
H12	C11	H13	108.407	H12	C11	C14	109.724
H13	C11	C14	110.209

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

using model chemistry: HF/CEP-121G*

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	-0.542
2	H	0.189
3	H	0.149
4	H	0.167
5	S	-0.169
6	H	0.115
7	C	-0.542
8	H	0.169
9	H	0.175
10	H	0.152
11	C	-0.381
12	H	0.188
13	H	0.174
14	C	-0.003
15	H	0.159

	x	y	z	Total
	1.055	-1.238	0.739	1.787
CHELPG
AIM
ESP

	x	y	z
x	10.982	-0.224	0.146
y	-0.224	8.692	-0.219
z	0.146	-0.219	7.877

<r²>	142.165
(<r²>)^1/2	11.923

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

using model chemistry: HF/CEP-121G*

States and conformations

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