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	hartrees
Energy at 0K	-554.872168
Energy at 298.15K	-554.883154
Nuclear repulsion energy	234.166707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	2956	35.81
2	A	3240	2944	39.10
3	A	3225	2930	86.80
4	A	3218	2924	50.63
5	A	3211	2917	9.61
6	A	3200	2907	32.83
7	A	3161	2872	20.82
8	A	3159	2870	14.51
9	A	3153	2864	28.58
10	A	2866	2604	7.96
11	A	1627	1478	11.72
12	A	1622	1474	3.94
13	A	1616	1468	3.78
14	A	1607	1460	1.41
15	A	1600	1454	3.51
16	A	1547	1406	6.97
17	A	1532	1391	4.10
18	A	1499	1362	4.88
19	A	1480	1344	3.02
20	A	1405	1277	35.72
21	A	1344	1221	4.60
22	A	1288	1170	6.27
23	A	1235	1122	3.72
24	A	1182	1073	4.97
25	A	1047	951	0.72
26	A	1037	942	0.13
27	A	1005	913	1.05
28	A	982	892	3.64
29	A	948	861	2.00
30	A	854	776	4.02
31	A	774	704	3.48
32	A	456	414	0.13
33	A	420	381	1.52
34	A	361	328	0.23
35	A	269	244	0.10
36	A	236	215	0.46
37	A	221	201	1.61
38	A	170	155	17.09
39	A	78	71	12.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.043	1.450	0.165
H2	0.169	2.055	-0.046
H3	1.217	1.479	1.238
H4	1.894	1.914	-0.324
S5	-1.912	0.064	-0.134
H6	-2.711	-0.806	0.479
C7	2.148	-0.804	-0.068
H8	2.058	-1.815	-0.454
H9	3.000	-0.338	-0.553
H10	2.367	-0.869	0.995
C11	-0.317	-0.699	0.345
H12	-0.340	-1.736	0.041
H13	-0.220	-0.657	1.424
C14	0.872	0.006	-0.318
H15	0.691	0.023	-1.391

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0841	1.0878	1.0860	3.2773	4.3901	2.5207	3.4746	2.7461	2.7968	2.5485	3.4754	2.7602	1.5312	2.1397
H2	1.0841		1.7549	1.7534	2.8813	4.0927	3.4775	4.3263	3.7417	3.8043	2.8235	3.8266	3.1098	2.1832	2.4921
H3	1.0878	1.7549		1.7567	3.6984	4.6069	2.7902	3.7979	3.1127	2.6264	2.8091	3.7682	2.5813	2.1701	3.0509
H4	1.0860	1.7534	1.7567		4.2365	5.4080	2.7419	3.7353	2.5192	3.1162	3.4875	4.2957	3.7597	2.1643	2.4827
S5	3.2773	2.8813	3.6984	4.2365		1.3304	4.1528	4.4046	4.9467	4.5239	1.8326	2.3968	2.4115	2.7912	2.8910
H6	4.3901	4.0927	4.6069	5.4080	1.3304		4.8895	4.9631	5.8223	5.1050	2.4002	2.5841	2.6687	3.7593	3.9692
C7	2.5207	3.4775	2.7902	2.7419	4.1528	4.8895		1.0862	1.0858	1.0877	2.5014	2.6596	2.8025	1.5321	2.1348
H8	3.4746	4.3263	3.7979	3.7353	4.4046	4.9631	1.0862		1.7552	1.7582	2.7434	2.4503	3.1712	2.1780	2.4752
H9	2.7461	3.7417	3.1127	2.5192	4.9467	5.8223	1.0858	1.7552		1.7552	3.4554	3.6700	3.7920	2.1684	2.4828
H10	2.7968	3.8043	2.6264	3.1162	4.5239	5.1050	1.0877	1.7582	1.7552		2.7670	2.9994	2.6310	2.1745	3.0498
C11	2.5485	2.8235	2.8091	3.4875	1.8326	2.4002	2.5014	2.7434	3.4554	2.7670		1.0820	1.0838	1.5333	2.1335
H12	3.4754	3.8266	3.7682	4.2957	2.3968	2.5841	2.6596	2.4503	3.6700	2.9994	1.0820		1.7587	2.1533	2.4918
H13	2.7602	3.1098	2.5813	3.7597	2.4115	2.6687	2.8025	3.1712	3.7920	2.6310	1.0838	1.7587		2.1607	3.0360
C14	1.5312	2.1832	2.1701	2.1643	2.7912	3.7593	1.5321	2.1780	2.1684	2.1745	1.5333	2.1533	2.1607		1.0881
H15	2.1397	2.4921	3.0509	2.4827	2.8910	3.9692	2.1348	2.4752	2.4828	3.0498	2.1335	2.4918	3.0360	1.0881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.749	C1	C14	C11	112.530
C1	C14	H15	108.361	H2	C1	H3	107.809
H2	C1	H4	107.805	H2	C1	C14	112.048
H3	C1	H4	107.830	H3	C1	C14	110.774
H4	C1	C14	110.416	S5	C11	H12	107.847
S5	C11	H13	108.835	S5	C11	C14	111.736
H6	S5	C11	97.452	C7	C14	C11	109.378
C7	C14	H15	107.926	H8	C7	H9	107.820
H8	C7	H10	107.955	H8	C7	C14	111.440
H9	C7	H10	107.711	H9	C7	C14	110.695
H10	C7	C14	111.067	C11	C14	H15	107.741
H12	C11	H13	108.595	H12	C11	C14	109.635
H13	C11	C14	110.113

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

using model chemistry: HF/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	-0.212
2	H	0.115
3	H	0.086
4	H	0.093
5	S	-0.037
6	H	0.046
7	C	-0.218
8	H	0.093
9	H	0.098
10	H	0.088
11	C	-0.299
12	H	0.134
13	H	0.130
14	C	-0.231
15	H	0.115

	x	y	z	Total
	1.176	-1.173	0.734	1.815
CHELPG
AIM
ESP

	x	y	z
x	10.974	-0.162	0.027
y	-0.162	8.527	-0.358
z	0.027	-0.358	7.545

<r²>	202.887
(<r²>)^1/2	14.244

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

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

States and conformations

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