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	hartrees
Energy at 0K	-556.534644
Energy at 298.15K	-556.545273
Nuclear repulsion energy	233.844296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3005	26.86
2	A	3133	2997	34.54
3	A	3130	2995	56.43
4	A	3124	2989	10.99
5	A	3121	2986	6.51
6	A	3070	2937	33.24
7	A	3054	2921	21.20
8	A	3048	2916	23.68
9	A	3044	2913	4.60
10	A	2714	2596	24.62
11	A	1533	1467	12.18
12	A	1530	1464	6.46
13	A	1520	1454	3.63
14	A	1512	1446	0.62
15	A	1501	1436	4.51
16	A	1445	1382	8.43
17	A	1426	1365	7.16
18	A	1389	1329	3.01
19	A	1374	1315	2.57
20	A	1299	1243	26.85
21	A	1253	1199	4.81
22	A	1208	1156	5.80
23	A	1160	1110	3.51
24	A	1103	1055	3.54
25	A	988	945	1.89
26	A	979	936	0.71
27	A	943	902	2.03
28	A	917	878	2.58
29	A	886	848	2.75
30	A	811	776	3.08
31	A	738	706	2.00
32	A	423	405	0.13
33	A	392	375	1.20
34	A	338	323	0.15
35	A	250	239	0.11
36	A	224	215	0.23
37	A	204	195	2.11
38	A	164	157	14.65
39	A	82	79	11.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.008	1.451	0.166
H2	0.112	2.042	-0.049
H3	1.175	1.481	1.250
H4	1.859	1.945	-0.317
S5	-1.907	0.066	-0.125
H6	-2.699	-0.860	0.450
C7	2.160	-0.780	-0.060
H8	2.093	-1.806	-0.441
H9	3.017	-0.299	-0.545
H10	2.376	-0.834	1.015
C11	-0.308	-0.722	0.326
H12	-0.328	-1.763	-0.012
H13	-0.197	-0.716	1.416
C14	0.873	0.007	-0.323
H15	0.698	0.023	-1.409

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0950	1.0977	1.0960	3.2402	4.3775	2.5215	3.4861	2.7572	2.7955	2.5457	3.4857	2.7769	1.5302	2.1480
H2	1.0950		1.7699	1.7708	2.8258	4.0705	3.4878	4.3459	3.7638	3.8121	2.8211	3.8312	3.1381	2.1900	2.5043
H3	1.0977	1.7699		1.7720	3.6590	4.5959	2.7929	3.8087	3.1277	2.6186	2.8117	3.7917	2.5947	2.1764	3.0694
H4	1.0960	1.7708	1.7720		4.2129	5.4066	2.7536	3.7599	2.5346	3.1245	3.4961	4.3160	3.7828	2.1738	2.4965
S5	3.2402	2.8258	3.6590	4.2129		1.3475	4.1547	4.4270	4.9549	4.5224	1.8386	2.4188	2.4314	2.7876	2.9044
H6	4.3775	4.0705	4.5959	5.4066	1.3475		4.8868	4.9650	5.8291	5.1065	2.3983	2.5791	2.6862	3.7564	3.9721
C7	2.5215	3.4878	2.7929	2.7536	4.1547	4.8868		1.0964	1.0960	1.0976	2.4990	2.6762	2.7822	1.5318	2.1452
H8	3.4861	4.3459	3.8087	3.7599	4.4270	4.9650	1.0964		1.7712	1.7736	2.7434	2.4590	3.1436	2.1884	2.4948
H9	2.7572	3.7638	3.1277	2.5346	4.9549	5.8291	1.0960	1.7712		1.7697	3.4631	3.6905	3.7882	2.1767	2.4948
H10	2.7955	3.8121	2.6186	3.1245	4.5224	5.1065	1.0976	1.7736	1.7697		2.7734	3.0384	2.6067	2.1810	3.0697
C11	2.5457	2.8211	2.8117	3.4961	1.8386	2.3983	2.4990	2.7434	3.4631	2.7734		1.0949	1.0965	1.5325	2.1392
H12	3.4857	3.8312	3.7917	4.3160	2.4188	2.5791	2.6762	2.4590	3.6905	3.0384	1.0949		1.7767	2.1623	2.4890
H13	2.7769	3.1381	2.5947	3.7828	2.4314	2.6862	2.7822	3.1436	3.7882	2.6067	1.0965	1.7767		2.1666	3.0543
C14	1.5302	2.1900	2.1764	2.1738	2.7876	3.7564	1.5318	2.1884	2.1767	2.1810	1.5325	2.1623	2.1666		1.0996
H15	2.1480	2.5043	3.0694	2.4965	2.9044	3.9721	2.1452	2.4948	2.4948	3.0697	2.1392	2.4890	3.0543	1.0996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.868	C1	C14	C11	112.449
C1	C14	H15	108.418	H2	C1	H3	107.647
H2	C1	H4	107.847	H2	C1	C14	112.009
H3	C1	H4	107.759	H3	C1	C14	110.759
H4	C1	C14	110.653	S5	C11	H12	108.414
S5	C11	H13	109.244	S5	C11	C14	111.241
H6	S5	C11	96.438	C7	C14	C11	109.279
C7	C14	H15	108.088	H8	C7	H9	107.784
H8	C7	H10	107.879	H8	C7	C14	111.672
H9	C7	H10	107.559	H9	C7	C14	110.767
H10	C7	C14	111.009	C11	C14	H15	107.588
H12	C11	H13	108.340	H12	C11	C14	109.653
H13	C11	C14	109.887

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	C	-0.508	-0.490
2	H	0.192	0.156
3	H	0.164	0.117
4	H	0.168	0.110
5	S	-0.095	-0.360
6	H	0.103	0.230
7	C	-0.506	-0.582
8	H	0.168	0.129
9	H	0.174	0.143
10	H	0.166	0.147
11	C	-0.454	-0.482
12	H	0.195	0.176
13	H	0.192	0.184
14	C	-0.135	0.517
15	H	0.176	0.006

	x	y	z	Total
	1.106	-1.203	0.672	1.767
CHELPG
AIM
ESP	1.110	-1.243	0.706	1.809

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.738
(<r²>)^1/2	14.203

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

using model chemistry: B3PW91/6-31G*

States and conformations

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