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	hartrees
Energy at 0K	-556.523513
Energy at 298.15K	-556.533900
Nuclear repulsion energy	230.669799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3020	30.55
2	A	3031	3015	31.57
3	A	3025	3009	48.25
4	A	3019	3003	37.10
5	A	3014	2998	8.59
6	A	2975	2959	34.69
7	A	2958	2942	28.75
8	A	2952	2936	31.92
9	A	2942	2926	6.48
10	A	2594	2581	17.27
11	A	1476	1468	13.85
12	A	1472	1464	5.84
13	A	1463	1455	4.08
14	A	1456	1448	0.53
15	A	1445	1437	3.43
16	A	1388	1381	6.88
17	A	1368	1361	5.02
18	A	1331	1324	3.79
19	A	1316	1309	1.92
20	A	1247	1240	34.82
21	A	1202	1196	3.85
22	A	1154	1148	5.60
23	A	1103	1097	3.69
24	A	1051	1045	3.64
25	A	938	933	0.88
26	A	937	932	0.59
27	A	910	906	1.62
28	A	870	865	1.72
29	A	853	849	2.52
30	A	757	753	3.39
31	A	682	679	3.45
32	A	413	411	0.12
33	A	380	378	1.56
34	A	325	323	0.24
35	A	239	237	0.18
36	A	213	212	0.10
37	A	197	196	1.84
38	A	141	140	8.87
39	A	71	71	12.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.034	1.469	0.166
H2	0.133	2.066	-0.046
H3	1.210	1.503	1.256
H4	1.889	1.960	-0.328
S5	-1.944	0.068	-0.127
H6	-2.731	-0.886	0.437
C7	2.190	-0.796	-0.065
H8	2.115	-1.827	-0.450
H9	3.049	-0.314	-0.561
H10	2.416	-0.851	1.014
C11	-0.305	-0.726	0.337
H12	-0.333	-1.774	0.001
H13	-0.204	-0.709	1.435
C14	0.888	0.007	-0.322
H15	0.709	0.022	-1.414

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1012	1.1045	1.1026	3.3040	4.4495	2.5535	3.5228	2.7868	2.8308	2.5775	3.5233	2.8084	1.5484	2.1672
H2	1.1012		1.7807	1.7811	2.8831	4.1415	3.5245	4.3867	3.7987	3.8530	2.8524	3.8686	3.1634	2.2105	2.5264
H3	1.1045	1.7807		1.7829	3.7309	4.6810	2.8267	3.8489	3.1594	2.6561	2.8480	3.8332	2.6316	2.1982	3.0940
H4	1.1026	1.7811	1.7829		4.2787	5.4800	2.7851	3.7958	2.5635	3.1600	3.5319	4.3575	3.8226	2.1945	2.5154
S5	3.3040	2.8831	3.7309	4.2787		1.3599	4.2237	4.4904	5.0260	4.5995	1.8790	2.4507	2.4641	2.8395	2.9488
H6	4.4495	4.1415	4.6810	5.4800	1.3599		4.9481	5.0157	5.8939	5.1798	2.4334	2.5951	2.7231	3.8050	4.0113
C7	2.5535	3.5245	2.8267	2.7851	4.2237	4.9481		1.1029	1.1026	1.1043	2.5287	2.7066	2.8262	1.5510	2.1636
H8	3.5228	4.3867	3.8489	3.7958	4.4904	5.0157	1.1029		1.7820	1.7849	2.7723	2.4889	3.1894	2.2097	2.5145
H9	2.7868	3.7987	3.1594	2.5635	5.0260	5.8939	1.1026	1.7820		1.7808	3.4969	3.7262	3.8364	2.1972	2.5129
H10	2.8308	3.8530	2.6561	3.1600	4.5995	5.1798	1.1043	1.7849	1.7808		2.8072	3.0712	2.6568	2.2038	3.0939
C11	2.5775	2.8524	2.8480	3.5319	1.8790	2.4334	2.5287	2.7723	3.4969	2.8072		1.1005	1.1025	1.5484	2.1575
H12	3.5233	3.8686	3.8332	4.3575	2.4507	2.5951	2.7066	2.4889	3.7262	3.0712	1.1005		1.7901	2.1836	2.5128
H13	2.8084	3.1634	2.6316	3.8226	2.4641	2.7231	2.8262	3.1894	3.8364	2.6568	1.1025	1.7901		2.1891	3.0793
C14	1.5484	2.2105	2.1982	2.1945	2.8395	3.8050	1.5510	2.2097	2.1972	2.2038	1.5484	2.1836	2.1891		1.1064
H15	2.1672	2.5264	3.0940	2.5154	2.9488	4.0113	2.1636	2.5145	2.5129	3.0939	2.1575	2.5128	3.0793	1.1064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.952	C1	C14	C11	112.677
C1	C14	H15	108.285	H2	C1	H3	107.669
H2	C1	H4	107.840	H2	C1	C14	111.975
H3	C1	H4	107.766	H3	C1	C14	110.802
H4	C1	C14	110.622	S5	C11	H12	107.795
S5	C11	H13	108.662	S5	C11	C14	111.517
H6	S5	C11	96.083	C7	C14	C11	109.352
C7	C14	H15	107.844	H8	C7	H9	107.794
H8	C7	H10	107.928	H8	C7	C14	111.627
H9	C7	H10	107.591	H9	C7	C14	110.659
H10	C7	C14	111.076	C11	C14	H15	107.552
H12	C11	H13	108.694	H12	C11	C14	109.888
H13	C11	C14	110.207

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

using model chemistry: BLYP/6-31+G**

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	-0.526
2	H	0.153
3	H	0.143
4	H	0.140
5	S	-0.041
6	H	0.061
7	C	-0.624
8	H	0.141
9	H	0.147
10	H	0.146
11	C	-0.552
12	H	0.169
13	H	0.173
14	C	0.331
15	H	0.138

	x	y	z	Total
	1.138	-1.137	0.593	1.715
CHELPG
AIM
ESP

	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>	208.301
(<r²>)^1/2	14.433

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

using model chemistry: BLYP/6-31+G**

States and conformations

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