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	hartrees
Energy at 0K	-548.394880
Energy at 298.15K	-548.405244
Nuclear repulsion energy	234.457131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3108	0.26
2	A	3467	3105	0.19
3	A	3465	3103	0.51
4	A	3459	3097	0.50
5	A	3389	3035	4.48
6	A	3347	2997	0.96
7	A	3294	2949	0.99
8	A	3291	2947	1.90
9	A	3280	2937	4.18
10	A	2941	2634	19.64
11	A	1655	1482	4.75
12	A	1647	1475	4.68
13	A	1645	1473	6.94
14	A	1635	1464	5.04
15	A	1630	1460	2.59
16	A	1534	1373	5.32
17	A	1516	1358	10.64
18	A	1468	1315	3.52
19	A	1455	1303	0.28
20	A	1363	1221	10.07
21	A	1322	1184	4.26
22	A	1280	1146	9.79
23	A	1239	1109	5.22
24	A	1159	1038	2.54
25	A	1062	951	3.88
26	A	1045	936	1.22
27	A	1012	906	4.87
28	A	1001	896	3.84
29	A	949	850	2.68
30	A	906	811	1.39
31	A	833	746	2.30
32	A	433	388	0.99
33	A	402	360	0.50
34	A	333	299	0.20
35	A	248	222	0.64
36	A	226	202	0.75
37	A	196	176	2.32
38	A	158	141	10.00
39	A	102	91	4.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.923	1.456	0.179
H2	-0.056	1.937	0.028
H3	1.153	1.466	1.255
H4	1.696	2.033	-0.350
S5	-1.880	0.051	-0.132
H6	-2.632	-0.816	0.605
C7	2.195	-0.728	-0.047
H8	2.163	-1.757	-0.435
H9	3.038	-0.201	-0.517
H10	2.374	-0.770	1.038
C11	-0.310	-0.758	0.302
H12	-0.291	-1.805	-0.054
H13	-0.165	-0.778	1.398
C14	0.872	0.006	-0.338
H15	0.715	0.029	-1.433

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1014	1.1005	1.0999	3.1509	4.2409	2.5373	3.4984	2.7758	2.7927	2.5376	3.4877	2.7678	1.5402	2.1633
H2	1.1014		1.7857	1.7950	2.6284	3.8142	3.4891	4.3343	3.8007	3.7756	2.7209	3.7504	3.0429	2.1736	2.5240
H3	1.1005	1.7857		1.7868	3.6233	4.4680	2.7561	3.7775	3.0785	2.5574	2.8284	3.8084	2.6067	2.1795	3.0802
H4	1.0999	1.7950	1.7868		4.0939	5.2688	2.8218	3.8195	2.6116	3.2006	3.4985	4.3318	3.7973	2.1877	2.4801
S5	3.1509	2.6284	3.6233	4.0939		1.3643	4.1494	4.4391	4.9398	4.4882	1.8185	2.4446	2.4439	2.7601	2.9024
H6	4.2409	3.8142	4.4680	5.2688	1.3643		4.8716	4.9961	5.8133	5.0256	2.3423	2.6255	2.5924	3.7209	4.0086
C7	2.5373	3.4891	2.7561	2.8218	4.1494	4.8716		1.1005	1.1004	1.1007	2.5295	2.7092	2.7673	1.5404	2.1651
H8	3.4984	4.3343	3.7775	3.8195	4.4391	4.9961	1.1005		1.7874	1.7863	2.7674	2.4839	3.1206	2.1873	2.5071
H9	2.7758	3.8007	3.0785	2.6116	4.9398	5.8133	1.1004	1.7874		1.7847	3.4923	3.7247	3.7766	2.1835	2.5086
H10	2.7927	3.7756	2.5574	3.2006	4.4882	5.0256	1.1007	1.7863	1.7847		2.7839	3.0610	2.5644	2.1801	3.0828
C11	2.5376	2.7209	2.8284	3.4985	1.8185	2.3423	2.5295	2.7674	3.4923	2.7839		1.1060	1.1061	1.5466	2.1638
H12	3.4877	3.7504	3.8084	4.3318	2.4446	2.6255	2.7092	2.4839	3.7247	3.0610	1.1060		1.7833	2.1712	2.5057
H13	2.7678	3.0429	2.6067	3.7973	2.4439	2.5924	2.7673	3.1206	3.7766	2.5644	1.1061	1.7833		2.1689	3.0730
C14	1.5402	2.1736	2.1795	2.1877	2.7601	3.7209	1.5404	2.1873	2.1835	2.1801	1.5466	2.1712	2.1689		1.1071
H15	2.1633	2.5240	3.0802	2.4801	2.9024	4.0086	2.1651	2.5071	2.5086	3.0828	2.1638	2.5057	3.0730	1.1071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.896	C1	C14	C11	110.588
C1	C14	H15	108.494	H2	C1	H3	108.382
H2	C1	H4	109.256	H2	C1	C14	109.616
H3	C1	H4	108.591	H3	C1	C14	110.130
H4	C1	C14	110.817	S5	C11	H12	111.063
S5	C11	H13	111.006	S5	C11	C14	109.949
H6	S5	C11	93.672	C7	C14	C11	110.053
C7	C14	H15	108.619	H8	C7	H9	108.605
H8	C7	H10	108.482	H8	C7	C14	110.734
H9	C7	H10	108.353	H9	C7	C14	110.445
H10	C7	C14	110.155	C11	C14	H15	108.111
H12	C11	H13	107.444	H12	C11	C14	108.737
H13	C11	C14	108.555

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

using model chemistry: LSDA/STO-3G

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	-0.278
2	H	0.096
3	H	0.089
4	H	0.091
5	S	0.052
6	H	0.005
7	C	-0.275
8	H	0.091
9	H	0.093
10	H	0.090
11	C	-0.250
12	H	0.089
13	H	0.089
14	C	-0.071
15	H	0.091

	x	y	z	Total
	0.325	-0.818	0.571	1.049
CHELPG
AIM
ESP

	x	y	z
x	5.334	0.033	-0.196
y	0.033	3.881	-0.387
z	-0.196	-0.387	3.374

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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