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	hartrees
Energy at 0K	-556.308298
Energy at 298.15K	-556.318777
Nuclear repulsion energy	233.502035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3021	25.86
2	A	3036	3015	28.55
3	A	3031	3010	47.76
4	A	3026	3005	12.81
5	A	3023	3002	6.32
6	A	2973	2953	33.33
7	A	2961	2941	19.29
8	A	2958	2937	21.46
9	A	2944	2923	3.21
10	A	2623	2604	4.47
11	A	1456	1445	9.34
12	A	1452	1442	9.41
13	A	1442	1432	3.88
14	A	1434	1424	0.53
15	A	1423	1413	3.27
16	A	1368	1358	8.20
17	A	1349	1339	8.06
18	A	1321	1312	2.24
19	A	1304	1295	0.47
20	A	1223	1215	16.64
21	A	1194	1186	4.48
22	A	1158	1150	5.42
23	A	1110	1103	2.87
24	A	1045	1037	2.86
25	A	948	941	1.53
26	A	939	932	1.03
27	A	903	897	1.80
28	A	873	867	1.35
29	A	848	842	2.38
30	A	776	771	3.00
31	A	709	704	1.52
32	A	408	406	0.12
33	A	376	374	0.88
34	A	325	322	0.10
35	A	239	237	0.18
36	A	215	213	0.06
37	A	195	193	1.77
38	A	162	161	9.67
39	A	84	83	6.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.998	1.453	0.166
H2	0.087	2.033	-0.034
H3	1.179	1.482	1.252
H4	1.838	1.961	-0.328
S5	-1.906	0.065	-0.126
H6	-2.703	-0.876	0.437
C7	2.168	-0.774	-0.062
H8	2.103	-1.805	-0.440
H9	3.023	-0.288	-0.554
H10	2.388	-0.822	1.016
C11	-0.304	-0.728	0.330
H12	-0.329	-1.772	-0.011
H13	-0.196	-0.717	1.424
C14	0.874	0.006	-0.322
H15	0.693	0.021	-1.411

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0985	1.1013	1.0991	3.2320	4.3806	2.5265	3.4934	2.7660	2.7982	2.5454	3.4913	2.7783	1.5320	2.1520
H2	1.0985		1.7754	1.7775	2.8023	4.0573	3.4949	4.3544	3.7786	3.8142	2.8123	3.8272	3.1260	2.1930	2.5121
H3	1.1013	1.7754		1.7776	3.6642	4.6142	2.7922	3.8104	3.1293	2.6124	2.8167	3.8017	2.5994	2.1791	3.0760
H4	1.0991	1.7775	1.7776		4.2019	5.4082	2.7677	3.7767	2.5518	3.1386	3.5001	4.3273	3.7921	2.1794	2.4995
S5	3.2320	2.8023	3.6642	4.2019		1.3549	4.1605	4.4353	4.9602	4.5309	1.8455	2.4240	2.4377	2.7876	2.8998
H6	4.3806	4.0573	4.6142	5.4082	1.3549		4.8972	4.9727	5.8400	5.1234	2.4059	2.5765	2.6991	3.7608	3.9682
C7	2.5265	3.4949	2.7922	2.7677	4.1605	4.8972		1.0995	1.0992	1.1011	2.5030	2.6890	2.7931	1.5338	2.1511
H8	3.4934	4.3544	3.8104	3.7767	4.4353	4.9727	1.0995		1.7774	1.7791	2.7467	2.4696	3.1533	2.1924	2.5032
H9	2.7660	3.7786	3.1293	2.5518	4.9602	5.8400	1.0992	1.7774		1.7751	3.4697	3.7050	3.8021	2.1815	2.5017
H10	2.7982	3.8142	2.6124	3.1386	4.5309	5.1234	1.1011	1.7791	1.7751		2.7789	3.0551	2.6177	2.1836	3.0774
C11	2.5454	2.8123	2.8167	3.5001	1.8455	2.4059	2.5030	2.7467	3.4697	2.7789		1.0978	1.1001	1.5332	2.1410
H12	3.4913	3.8272	3.8017	4.3273	2.4240	2.5765	2.6890	2.4696	3.7050	3.0551	1.0978		1.7858	2.1688	2.4933
H13	2.7783	3.1260	2.5994	3.7921	2.4377	2.6991	2.7931	3.1533	3.8021	2.6177	1.1001	1.7858		2.1721	3.0616
C14	1.5320	2.1930	2.1791	2.1794	2.7876	3.7608	1.5338	2.1924	2.1815	2.1836	1.5332	2.1688	2.1721		1.1036
H15	2.1520	2.5121	3.0760	2.4995	2.8998	3.9682	2.1511	2.5032	2.5017	3.0774	2.1410	2.4933	3.0616	1.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.995	C1	C14	C11	112.282
C1	C14	H15	108.374	H2	C1	H3	107.621
H2	C1	H4	107.968	H2	C1	C14	111.907
H3	C1	H4	107.771	H3	C1	C14	110.627
H4	C1	C14	110.784	S5	C11	H12	108.189
S5	C11	H13	109.066	S5	C11	C14	110.848
H6	S5	C11	96.278	C7	C14	C11	109.397
C7	C14	H15	108.184	H8	C7	H9	107.880
H8	C7	H10	107.892	H8	C7	C14	111.663
H9	C7	H10	107.559	H9	C7	C14	110.813
H10	C7	C14	110.869	C11	C14	H15	107.457
H12	C11	H13	108.685	H12	C11	C14	109.935
H13	C11	C14	110.065

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.268
2	H	0.103
3	H	0.083
4	H	0.089
5	S	-0.176
6	H	0.085
7	C	-0.281
8	H	0.090
9	H	0.093
10	H	0.086
11	C	-0.141
12	H	0.101
13	H	0.095
14	C	-0.044
15	H	0.084

	x	y	z	Total
	1.059	-1.015	0.517	1.555
CHELPG
AIM
ESP

	x	y	z
x	12.743	-0.094	-0.012
y	-0.094	10.047	-0.273
z	-0.012	-0.273	8.686

<r²>	202.525
(<r²>)^1/2	14.231

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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