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	hartrees
Energy at 0K	-168.521728
Energy at 298.15K	-168.532210
Nuclear repulsion energy	167.700540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3032	47.06
2	A	3137	3016	40.51
3	A	3128	3006	79.29
4	A	3122	3001	44.49
5	A	3116	2995	10.77
6	A	3080	2961	32.53
7	A	3049	2931	10.59
8	A	3035	2918	26.54
9	A	3030	2912	33.94
10	A	2502	2405	42.80
11	A	1530	1471	21.10
12	A	1526	1467	11.61
13	A	1516	1458	8.52
14	A	1513	1454	0.28
15	A	1493	1435	4.35
16	A	1444	1388	16.83
17	A	1427	1372	17.90
18	A	1385	1332	1.71
19	A	1365	1312	1.95
20	A	1302	1251	19.76
21	A	1251	1203	3.29
22	A	1213	1166	11.50
23	A	1157	1112	5.32
24	A	1095	1053	4.41
25	A	984	946	0.30
26	A	979	941	4.62
27	A	951	914	4.26
28	A	889	855	7.37
29	A	886	851	0.38
30	A	783	752	5.42
31	A	690	664	4.95
32	A	424	407	0.49
33	A	389	374	1.33
34	A	330	317	0.47
35	A	238	229	0.39
36	A	207	199	1.58
37	A	197	189	1.14
38	A	142	137	15.92
39	A	72	69	16.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.577	1.463	0.151
H2	-0.305	2.071	-0.084
H3	0.724	1.490	1.240
H4	1.450	1.933	-0.320
S5	-2.427	0.164	-0.263
H6	-3.291	-0.772	0.265
C7	1.691	-0.819	-0.031
H8	1.609	-1.846	-0.413
H9	2.571	-0.355	-0.494
H10	1.871	-0.872	1.052
C11	-0.806	-0.693	0.290
H12	-0.860	-1.737	-0.035
H13	-0.755	-0.654	1.384
C14	0.417	0.006	-0.340
H15	0.273	0.018	-1.431

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0964	1.0994	1.0979	3.2985	4.4688	2.5456	3.5114	2.7742	2.8170	2.5647	3.5123	2.7882	1.5455	2.1639
H2	1.0964		1.7746	1.7758	2.8582	4.1379	3.5121	4.3714	3.7843	3.8315	2.8333	3.8479	3.1272	2.2020	2.5224
H3	1.0994	1.7746		1.7767	3.7344	4.7108	2.8073	3.8265	3.1339	2.6318	2.8298	3.8141	2.6085	2.1893	3.0830
H4	1.0979	1.7758	1.7767		4.2617	5.4901	2.7780	3.7835	2.5541	3.1507	3.5153	4.3459	3.8023	2.1868	2.5076
S5	3.2985	2.8582	3.7344	4.2617		1.3795	4.2395	4.5114	5.0298	4.6122	1.9153	2.4737	2.4852	2.8492	2.9456
H6	4.4688	4.1379	4.7108	5.4901	1.3795		4.9909	5.0626	5.9258	5.2228	2.4870	2.6328	2.7746	3.8371	4.0260
C7	2.5456	3.5121	2.8073	2.7780	4.2395	4.9909		1.0983	1.0977	1.0993	2.5200	2.7107	2.8301	1.5487	2.1609
H8	3.5114	4.3714	3.8265	3.7835	4.5114	5.0626	1.0983		1.7756	1.7789	2.7670	2.5007	3.2000	2.2036	2.5088
H9	2.7742	3.7843	3.1339	2.5541	5.0298	5.9258	1.0977	1.7756		1.7744	3.4829	3.7271	3.8312	2.1893	2.5089
H10	2.8170	3.8315	2.6318	3.1507	4.6122	5.2228	1.0993	1.7789	1.7744		2.7887	3.0642	2.6557	2.1960	3.0838
C11	2.5647	2.8333	2.8298	3.5153	1.9153	2.4870	2.5200	2.7670	3.4829	2.7887		1.0947	1.0956	1.5429	2.1522
H12	3.5123	3.8479	3.8141	4.3459	2.4737	2.6328	2.7107	2.5007	3.7271	3.0642	1.0947		1.7881	2.1820	2.5123
H13	2.7882	3.1272	2.6085	3.8023	2.4852	2.7746	2.8301	3.2000	3.8312	2.6557	1.0956	1.7881		2.1865	3.0712
C14	1.5455	2.2020	2.1893	2.1868	2.8492	3.8371	1.5487	2.2036	2.1893	2.1960	1.5429	2.1820	2.1865		1.1004
H15	2.1639	2.5224	3.0830	2.5076	2.9456	4.0260	2.1609	2.5088	2.5089	3.0838	2.1522	2.5123	3.0712	1.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.713	C1	C14	C11	112.284
C1	C14	H15	108.561	H2	C1	H3	107.841
H2	C1	H4	108.056	H2	C1	C14	111.794
H3	C1	H4	107.918	H3	C1	C14	110.601
H4	C1	C14	110.491	S5	C11	H12	107.383
S5	C11	H13	108.151	S5	C11	C14	110.491
H6	S5	C11	96.671	C7	C14	C11	109.195
C7	C14	H15	108.116	H8	C7	H9	107.910
H8	C7	H10	108.085	H8	C7	C14	111.579
H9	C7	H10	107.731	H9	C7	C14	110.480
H10	C7	C14	110.912	C11	C14	H15	107.841
H12	C11	H13	109.451	H12	C11	C14	110.484
H13	C11	C14	110.788

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

using model chemistry: B3LYP/LANL2DZ

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	-0.631
2	H	0.222
3	H	0.187
4	H	0.196
5	S	-0.061
6	H	0.076
7	C	-0.648
8	H	0.198
9	H	0.204
10	H	0.191
11	C	-0.631
12	H	0.239
13	H	0.233
14	C	0.030
15	H	0.195

	x	y	z	Total
	1.166	-1.378	0.752	1.955
CHELPG
AIM
ESP

	x	y	z
x	10.887	-0.250	0.214
y	-0.250	8.085	-0.720
z	0.214	-0.720	6.542

<r²>	159.816
(<r²>)^1/2	12.642

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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