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	hartrees
Energy at 0K	-38.779085
Energy at 298.15K	-38.789610
Nuclear repulsion energy	105.232183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2998	43.84
2	A	3088	2994	54.93
3	A	3080	2986	75.20
4	A	3074	2980	35.73
5	A	3068	2975	9.45
6	A	3031	2938	45.02
7	A	3011	2919	29.56
8	A	3008	2916	3.83
9	A	3004	2912	29.82
10	A	2631	2550	17.23
11	A	1519	1473	12.37
12	A	1514	1468	5.32
13	A	1505	1459	3.58
14	A	1498	1452	0.49
15	A	1488	1442	4.02
16	A	1429	1385	7.19
17	A	1411	1367	5.33
18	A	1371	1329	2.96
19	A	1355	1313	2.32
20	A	1278	1239	34.35
21	A	1232	1194	5.14
22	A	1185	1149	6.32
23	A	1134	1100	3.45
24	A	1077	1044	3.31
25	A	964	934	1.01
26	A	960	931	0.45
27	A	927	899	1.34
28	A	895	867	1.96
29	A	871	844	2.20
30	A	785	761	3.19
31	A	713	691	2.91
32	A	416	403	0.10
33	A	385	373	1.33
34	A	331	321	0.19
35	A	240	233	0.15
36	A	214	207	0.25
37	A	198	192	1.51
38	A	161	156	12.53
39	A	77	75	8.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.704	1.461	0.151
H2	-0.164	2.086	-0.088
H3	0.844	1.488	1.242
H4	1.588	1.920	-0.311
S5	-2.288	0.162	-0.232
H6	-3.129	-0.755	0.315
C7	1.790	-0.834	-0.039
H8	1.698	-1.858	-0.425
H9	2.678	-0.381	-0.500
H10	1.974	-0.896	1.043
C11	-0.708	-0.684	0.285
H12	-0.758	-1.728	-0.045
H13	-0.635	-0.666	1.380
C14	0.526	0.006	-0.343
H15	0.382	0.024	-1.434

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0965	1.0997	1.0980	3.2845	4.4308	2.5456	3.5120	2.7768	2.8212	2.5713	3.5133	2.7977	1.5462	2.1638
H2	1.0965		1.7728	1.7735	2.8701	4.1269	3.5139	4.3748	3.7856	3.8395	2.8479	3.8605	3.1552	2.2059	2.5222
H3	1.0997	1.7728		1.7750	3.7071	4.6561	2.8157	3.8347	3.1451	2.6455	2.8360	3.8163	2.6171	2.1927	3.0852
H4	1.0980	1.7735	1.7750		4.2569	5.4589	2.7745	3.7814	2.5529	3.1479	3.5223	4.3452	3.8066	2.1887	2.5124
S5	3.2845	2.8701	3.7071	4.2569		1.3592	4.2026	4.4731	5.0027	4.5727	1.8654	2.4389	2.4529	2.8205	2.9310
H6	4.4308	4.1269	4.6561	5.4589	1.3592		4.9329	5.0067	5.8760	5.1568	2.4225	2.5883	2.7134	3.7911	3.9988
C7	2.5456	3.5139	2.8157	2.7745	4.2026	4.9329		1.0983	1.0980	1.0996	2.5236	2.7004	2.8151	1.5482	2.1600
H8	3.5120	4.3748	3.8347	3.7814	4.4731	5.0067	1.0983		1.7743	1.7767	2.7698	2.4886	3.1814	2.2040	2.5088
H9	2.7768	3.7856	3.1451	2.5529	5.0027	5.8760	1.0980	1.7743		1.7729	3.4889	3.7184	3.8202	2.1922	2.5116
H10	2.8212	3.8395	2.6455	3.1479	4.5727	5.1568	1.0996	1.7767	1.7729		2.7951	3.0559	2.6408	2.1980	3.0850
C11	2.5713	2.8479	2.8360	3.5223	1.8654	2.4225	2.5236	2.7698	3.4889	2.7951		1.0958	1.0976	1.5470	2.1546
H12	3.5133	3.8605	3.8163	4.3452	2.4389	2.5883	2.7004	2.4886	3.7184	3.0559	1.0958		1.7808	2.1783	2.5094
H13	2.7977	3.1552	2.6171	3.8066	2.4529	2.7134	2.8151	3.1814	3.8202	2.6408	1.0976	1.7808		2.1837	3.0705
C14	1.5462	2.2059	2.1927	2.1887	2.8205	3.7911	1.5482	2.2040	2.1922	2.1980	1.5470	2.1783	2.1837		1.1008
H15	2.1638	2.5222	3.0852	2.5124	2.9310	3.9988	2.1600	2.5088	2.5116	3.0850	2.1546	2.5094	3.0705	1.1008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.707	C1	C14	C11	112.462
C1	C14	H15	108.489	H2	C1	H3	107.651
H2	C1	H4	107.833	H2	C1	C14	112.054
H3	C1	H4	107.736	H3	C1	C14	110.806
H4	C1	C14	110.591	S5	C11	H12	108.066
S5	C11	H13	108.989	S5	C11	C14	111.150
H6	S5	C11	96.128	C7	C14	C11	109.245
C7	C14	H15	108.062	H8	C7	H9	107.768
H8	C7	H10	107.875	H8	C7	C14	111.649
H9	C7	H10	107.558	H9	C7	C14	110.723
H10	C7	C14	111.096	C11	C14	H15	107.734
H12	C11	H13	108.559	H12	C11	C14	109.846
H13	C11	C14	110.166

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

using model chemistry: B3LYP/CEP-121G*

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	-0.553
2	H	0.181
3	H	0.152
4	H	0.165
5	S	-0.135
6	H	0.101
7	C	-0.559
8	H	0.166
9	H	0.173
10	H	0.154
11	C	-0.407
12	H	0.187
13	H	0.175
14	C	0.039
15	H	0.160

	x	y	z	Total
	1.007	-1.160	0.617	1.655
CHELPG
AIM
ESP

	x	y	z
x	12.039	-0.225	0.143
y	-0.225	9.484	-0.247
z	0.143	-0.247	8.387

<r²>	143.475
(<r²>)^1/2	11.978

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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