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	hartrees
Energy at 0K	-556.583403
Energy at 298.15K	-556.593795
Nuclear repulsion energy	231.034495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3024	3012	35.71
2	A	3023	3011	29.26
3	A	3013	3002	49.03
4	A	3008	2996	39.39
5	A	3002	2990	9.03
6	A	2970	2959	33.87
7	A	2952	2940	24.20
8	A	2946	2934	24.96
9	A	2934	2922	4.13
10	A	2584	2574	10.48
11	A	1475	1469	10.94
12	A	1471	1465	7.03
13	A	1462	1456	3.52
14	A	1455	1449	0.34
15	A	1442	1437	3.38
16	A	1387	1382	6.56
17	A	1367	1362	5.36
18	A	1334	1329	3.19
19	A	1317	1312	1.42
20	A	1249	1244	34.58
21	A	1205	1200	4.06
22	A	1155	1150	5.89
23	A	1103	1098	3.96
24	A	1053	1049	5.74
25	A	938	934	0.68
26	A	937	933	0.86
27	A	911	908	1.81
28	A	868	865	1.78
29	A	854	851	3.52
30	A	756	753	3.55
31	A	681	678	4.06
32	A	412	411	0.18
33	A	380	378	1.50
34	A	324	323	0.24
35	A	236	235	0.20
36	A	212	211	0.03
37	A	195	194	1.58
38	A	138	138	9.78
39	A	69	68	12.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.031	1.467	0.166
H2	0.132	2.061	-0.045
H3	1.208	1.501	1.253
H4	1.882	1.958	-0.329
S5	-1.941	0.067	-0.128
H6	-2.726	-0.887	0.435
C7	2.188	-0.794	-0.066
H8	2.112	-1.823	-0.449
H9	3.043	-0.313	-0.564
H10	2.416	-0.849	1.010
C11	-0.304	-0.725	0.340
H12	-0.333	-1.770	0.006
H13	-0.206	-0.703	1.434
C14	0.887	0.006	-0.321
H15	0.706	0.020	-1.409

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0985	1.1017	1.0998	3.2983	4.4425	2.5506	3.5170	2.7834	2.8269	2.5728	3.5165	2.8016	1.5464	2.1635
H2	1.0985		1.7764	1.7766	2.8764	4.1338	3.5187	4.3782	3.7922	3.8464	2.8459	3.8591	3.1528	2.2062	2.5210
H3	1.1017	1.7764		1.7789	3.7253	4.6747	2.8233	3.8425	3.1557	2.6534	2.8421	3.8252	2.6251	2.1944	3.0876
H4	1.0998	1.7766	1.7789		4.2694	5.4697	2.7815	3.7897	2.5612	3.1550	3.5250	4.3494	3.8143	2.1907	2.5112
S5	3.2983	2.8764	3.7253	4.2694		1.3589	4.2182	4.4834	5.0170	4.5949	1.8778	2.4449	2.4589	2.8347	2.9405
H6	4.4425	4.1338	4.6747	5.4697	1.3589		4.9408	5.0066	5.8831	5.1741	2.4295	2.5864	2.7176	3.7980	4.0006
C7	2.5506	3.5187	2.8233	2.7815	4.2182	4.9408		1.1001	1.0998	1.1015	2.5260	2.7046	2.8269	1.5490	2.1598
H8	3.5170	4.3782	3.8425	3.7897	4.4834	5.0066	1.1001		1.7775	1.7805	2.7686	2.4879	3.1897	2.2054	2.5094
H9	2.7834	3.7922	3.1557	2.5612	5.0170	5.8831	1.0998	1.7775		1.7767	3.4912	3.7210	3.8339	2.1931	2.5078
H10	2.8269	3.8464	2.6534	3.1550	4.5949	5.1741	1.1015	1.7805	1.7767		2.8038	3.0682	2.6596	2.2000	3.0875
C11	2.5728	2.8459	2.8421	3.5250	1.8778	2.4295	2.5260	2.7686	3.4912	2.8038		1.0972	1.0992	1.5460	2.1529
H12	3.5165	3.8591	3.8252	4.3494	2.4449	2.5864	2.7046	2.4879	3.7210	3.0682	1.0972		1.7875	2.1796	2.5074
H13	2.8016	3.1528	2.6251	3.8143	2.4589	2.7176	2.8269	3.1897	3.8339	2.6596	1.0992	1.7875		2.1860	3.0727
C14	1.5464	2.2062	2.1944	2.1907	2.8347	3.7980	1.5490	2.2054	2.1931	2.2000	1.5460	2.1796	2.1860		1.1034
H15	2.1635	2.5210	3.0876	2.5112	2.9405	4.0006	2.1598	2.5094	2.5078	3.0875	2.1529	2.5074	3.0727	1.1034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.973	C1	C14	C11	112.605
C1	C14	H15	108.302	H2	C1	H3	107.679
H2	C1	H4	107.831	H2	C1	C14	111.931
H3	C1	H4	107.810	H3	C1	C14	110.800
H4	C1	C14	110.626	S5	C11	H12	107.624
S5	C11	H13	108.527	S5	C11	C14	111.411
H6	S5	C11	95.961	C7	C14	C11	109.408
C7	C14	H15	107.849	H8	C7	H9	107.795
H8	C7	H10	107.941	H8	C7	C14	111.595
H9	C7	H10	107.628	H9	C7	C14	110.639
H10	C7	C14	111.082	C11	C14	H15	107.526
H12	C11	H13	108.944	H12	C11	C14	109.938
H13	C11	C14	110.319

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.256
2	H	0.120
3	H	0.098
4	H	0.102
5	S	-0.057
6	H	0.068
7	C	-0.265
8	H	0.102
9	H	0.107
10	H	0.099
11	C	-0.336
12	H	0.146
13	H	0.142
14	C	-0.197
15	H	0.127

	x	y	z	Total
	1.159	-1.107	0.595	1.710
CHELPG
AIM
ESP

	x	y	z
x	12.355	-0.162	0.012
y	-0.162	9.495	-0.383
z	0.012	-0.383	8.144

<r²>	207.642
(<r²>)^1/2	14.410

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

using model chemistry: BLYP/6-311G**

States and conformations

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