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	hartrees
Energy at 0K	-38.712236
Energy at 298.15K	-38.722728
Nuclear repulsion energy	104.409880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3017	46.60
2	A	3084	3005	41.48
3	A	3070	2992	85.20
4	A	3064	2986	51.14
5	A	3056	2978	9.79
6	A	3019	2942	37.50
7	A	2990	2914	8.64
8	A	2981	2905	33.21
9	A	2974	2898	38.52
10	A	2477	2414	40.04
11	A	1529	1490	14.61
12	A	1525	1486	7.88
13	A	1515	1476	5.33
14	A	1511	1472	0.27
15	A	1490	1452	3.98
16	A	1438	1401	11.01
17	A	1420	1384	10.58
18	A	1378	1343	3.10
19	A	1357	1323	1.72
20	A	1284	1252	35.82
21	A	1239	1208	3.09
22	A	1200	1170	7.76
23	A	1143	1114	4.64
24	A	1082	1054	3.44
25	A	974	949	0.13
26	A	967	942	3.27
27	A	941	917	2.77
28	A	880	857	3.95
29	A	868	846	1.55
30	A	770	750	5.57
31	A	683	666	5.95
32	A	419	408	0.30
33	A	383	374	1.74
34	A	327	318	0.41
35	A	235	229	0.36
36	A	208	202	0.28
37	A	194	190	2.30
38	A	137	134	13.56
39	A	71	69	15.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.706	1.468	0.155
H2	-0.176	2.079	-0.074
H3	0.861	1.493	1.244
H4	1.578	1.936	-0.321
S5	-2.327	0.165	-0.238
H6	-3.185	-0.789	0.303
C7	1.815	-0.831	-0.047
H8	1.724	-1.856	-0.432
H9	2.692	-0.368	-0.520
H10	2.008	-0.888	1.034
C11	-0.690	-0.697	0.300
H12	-0.750	-1.740	-0.029
H13	-0.633	-0.661	1.395
C14	0.535	0.006	-0.341
H15	0.380	0.022	-1.432

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0966	1.1004	1.0985	3.3242	4.5001	2.5600	3.5255	2.7880	2.8318	2.5797	3.5278	2.8041	1.5532	2.1708
H2	1.0966		1.7759	1.7768	2.8849	4.1744	3.5255	4.3843	3.7965	3.8470	2.8482	3.8627	3.1429	2.2080	2.5264
H3	1.1004	1.7759		1.7775	3.7580	4.7392	2.8243	3.8433	3.1511	2.6513	2.8446	3.8302	2.6259	2.1979	3.0907
H4	1.0985	1.7768	1.7775		4.2890	5.5228	2.7899	3.7961	2.5670	3.1615	3.5301	4.3613	3.8182	2.1939	2.5163
S5	3.3242	2.8849	3.7580	4.2890		1.3920	4.2641	4.5314	5.0555	4.6386	1.9268	2.4814	2.4937	2.8684	2.9617
H6	4.5001	4.1744	4.7392	5.5228	1.3920		5.0120	5.0771	5.9492	5.2447	2.4967	2.6344	2.7787	3.8579	4.0461
C7	2.5600	3.5255	2.8243	2.7899	4.2641	5.0120		1.0989	1.0985	1.1001	2.5321	2.7219	2.8459	1.5570	2.1686
H8	3.5255	4.3843	3.8433	3.7961	4.5314	5.0771	1.0989		1.7769	1.7798	2.7761	2.5101	3.2125	2.2110	2.5166
H9	2.7880	3.7965	3.1511	2.5670	5.0555	5.9492	1.0985	1.7769		1.7757	3.4955	3.7385	3.8480	2.1968	2.5165
H10	2.8318	3.8470	2.6513	3.1615	4.6386	5.2447	1.1001	1.7798	1.7757		2.8021	3.0764	2.6746	2.2046	3.0918
C11	2.5797	2.8482	2.8446	3.5301	1.9268	2.4967	2.5321	2.7761	3.4955	2.8021		1.0954	1.0968	1.5510	2.1585
H12	3.5278	3.8627	3.8302	4.3613	2.4814	2.6344	2.7219	2.5101	3.7385	3.0764	1.0954		1.7901	2.1906	2.5200
H13	2.8041	3.1429	2.6259	3.8182	2.4937	2.7787	2.8459	3.2125	3.8480	2.6746	1.0968	1.7901		2.1962	3.0790
C14	1.5532	2.2080	2.1979	2.1939	2.8684	3.8579	1.5570	2.2110	2.1968	2.2046	1.5510	2.1906	2.1962		1.1013
H15	2.1708	2.5264	3.0907	2.5163	2.9617	4.0461	2.1686	2.5166	2.5165	3.0918	2.1585	2.5200	3.0790	1.1013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.795	C1	C14	C11	112.415
C1	C14	H15	108.526	H2	C1	H3	107.868
H2	C1	H4	108.083	H2	C1	C14	111.709
H3	C1	H4	107.876	H3	C1	C14	110.685
H4	C1	C14	110.482	S5	C11	H12	107.148
S5	C11	H13	107.953	S5	C11	C14	110.665
H6	S5	C11	96.242	C7	C14	C11	109.118
C7	C14	H15	108.110	H8	C7	H9	107.928
H8	C7	H10	108.069	H8	C7	C14	111.550
H9	C7	H10	107.732	H9	C7	C14	110.450
H10	C7	C14	110.969	C11	C14	H15	107.736
H12	C11	H13	109.483	H12	C11	C14	110.563
H13	C11	C14	110.917

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	-0.479
2	H	0.163
3	H	0.136
4	H	0.144
5	S	0.049
6	H	0.038
7	C	-0.495
8	H	0.146
9	H	0.153
10	H	0.140
11	C	-0.577
12	H	0.181
13	H	0.173
14	C	0.088
15	H	0.140

	x	y	z	Total
	1.131	-1.387	0.753	1.942
CHELPG
AIM
ESP

	x	y	z
x	12.116	-0.220	0.146
y	-0.220	9.262	-0.380
z	0.146	-0.380	8.101

<r²>	145.990
(<r²>)^1/2	12.083

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-)