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	hartrees
Energy at 0K	-548.635282
Energy at 298.15K	-548.646157
Nuclear repulsion energy	233.970838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3068	1.34
2	A	3752	3064	4.10
3	A	3752	3063	1.77
4	A	3751	3062	0.56
5	A	3700	3021	6.75
6	A	3640	2972	3.63
7	A	3582	2925	3.56
8	A	3570	2915	2.09
9	A	3567	2912	2.30
10	A	3276	2675	16.34
11	A	1845	1507	0.13
12	A	1842	1504	2.64
13	A	1840	1502	2.34
14	A	1835	1498	1.67
15	A	1833	1497	0.26
16	A	1747	1427	0.31
17	A	1740	1421	0.90
18	A	1682	1373	2.84
19	A	1646	1344	6.86
20	A	1557	1272	30.28
21	A	1481	1209	2.93
22	A	1418	1158	6.29
23	A	1373	1121	5.83
24	A	1304	1065	0.68
25	A	1191	973	3.07
26	A	1161	948	1.05
27	A	1145	935	2.20
28	A	1115	911	0.84
29	A	1047	855	0.26
30	A	1001	818	0.34
31	A	907	741	1.49
32	A	486	397	0.16
33	A	446	364	0.33
34	A	378	309	0.01
35	A	263	215	0.15
36	A	233	191	0.11
37	A	228	186	0.88
38	A	183	150	10.77
39	A	100	82	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.019	1.460	0.172
H2	0.122	2.033	-0.036
H3	1.197	1.482	1.243
H4	1.856	1.945	-0.322
S5	-1.905	0.059	-0.138
H6	-2.663	-0.786	0.556
C7	2.169	-0.794	-0.061
H8	2.086	-1.804	-0.450
H9	3.016	-0.313	-0.540
H10	2.372	-0.855	1.005
C11	-0.338	-0.709	0.333
H12	-0.331	-1.754	0.028
H13	-0.213	-0.691	1.414
C14	0.872	0.004	-0.325
H15	0.706	0.028	-1.403

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0854	1.0859	1.0856	3.2578	4.3303	2.5411	3.4898	2.7638	2.8077	2.5642	3.4897	2.7731	1.5457	2.1516
H2	1.0854		1.7600	1.7600	2.8311	4.0064	3.4910	4.3305	3.7601	3.8066	2.8049	3.8152	3.1044	2.1826	2.4958
H3	1.0859	1.7600		1.7599	3.6821	4.5295	2.7972	3.8019	3.1162	2.6265	2.8265	3.7797	2.5963	2.1795	3.0590
H4	1.0856	1.7600	1.7599		4.2114	5.3523	2.7690	3.7579	2.5478	3.1411	3.5052	4.3114	3.7740	2.1759	2.4827
S5	3.2578	2.8311	3.6821	4.2114		1.3302	4.1636	4.4154	4.9519	4.5203	1.8070	2.4074	2.4156	2.7838	2.9017
H6	4.3303	4.0064	4.5295	5.3523	1.3302		4.8713	4.9596	5.8033	5.0549	2.3362	2.5799	2.5975	3.7275	3.9812
C7	2.5411	3.4910	2.7972	2.7690	4.1636	4.8713		1.0858	1.0858	1.0860	2.5399	2.6796	2.8038	1.5462	2.1498
H8	3.4898	4.3305	3.8019	3.7579	4.4154	4.9596	1.0858		1.7599	1.7604	2.7729	2.4638	3.1622	2.1814	2.4840
H9	2.7638	3.7601	3.1162	2.5478	4.9519	5.8033	1.0858	1.7599		1.7597	3.4891	3.6883	3.7937	2.1785	2.4900
H10	2.8077	3.8066	2.6265	3.1411	4.5203	5.0549	1.0860	1.7604	1.7597		2.7962	3.0108	2.6222	2.1812	3.0586
C11	2.5642	2.8049	2.8265	3.5052	1.8070	2.3362	2.5399	2.7729	3.4891	2.7962		1.0890	1.0892	1.5512	2.1559
H12	3.4897	3.8152	3.7797	4.3114	2.4074	2.5799	2.6796	2.4638	3.6883	3.0108	1.0890		1.7511	2.1596	2.5105
H13	2.7731	3.1044	2.5963	3.7740	2.4156	2.5975	2.8038	3.1622	3.7937	2.6222	1.0892	1.7511		2.1649	3.0498
C14	1.5457	2.1826	2.1795	2.1759	2.7838	3.7275	1.5462	2.1814	2.1785	2.1812	1.5512	2.1596	2.1649		1.0908
H15	2.1516	2.4958	3.0590	2.4827	2.9017	3.9812	2.1498	2.4840	2.4900	3.0586	2.1559	2.5105	3.0498	1.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.541	C1	C14	C11	111.783
C1	C14	H15	108.147	H2	C1	H3	108.307
H2	C1	H4	108.327	H2	C1	C14	110.887
H3	C1	H4	108.278	H3	C1	C14	110.614
H4	C1	C14	110.342	S5	C11	H12	109.977
S5	C11	H13	110.573	S5	C11	C14	111.756
H6	S5	C11	95.048	C7	C14	C11	110.170
C7	C14	H15	107.970	H8	C7	H9	108.275
H8	C7	H10	108.304	H8	C7	C14	110.729
H9	C7	H10	108.239	H9	C7	C14	110.500
H10	C7	C14	110.705	C11	C14	H15	108.100
H12	C11	H13	107.012	H12	C11	C14	108.492
H13	C11	C14	108.889

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

using model chemistry: HF/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	-0.183
2	H	0.063
3	H	0.056
4	H	0.058
5	S	0.104
6	H	-0.044
7	C	-0.180
8	H	0.057
9	H	0.058
10	H	0.056
11	C	-0.189
12	H	0.055
13	H	0.054
14	C	-0.016
15	H	0.052

	x	y	z	Total
	0.365	-0.729	0.509	0.961
CHELPG
AIM
ESP

	x	y	z
x	5.376	0.030	-0.159
y	0.030	3.841	-0.361
z	-0.159	-0.361	3.390

<r²>	200.355
(<r²>)^1/2	14.155

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

using model chemistry: HF/STO-3G

States and conformations

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