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	hartrees
Energy at 0K	-554.898563
Energy at 298.15K	-554.909556
HF Energy	-554.898563
Nuclear repulsion energy	234.751762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2940	34.24
2	A	3236	2933	36.59
3	A	3220	2919	79.48
4	A	3214	2913	46.59
5	A	3206	2906	8.86
6	A	3193	2894	31.95
7	A	3158	2863	31.08
8	A	3153	2858	5.55
9	A	3151	2856	25.13
10	A	2858	2590	5.62
11	A	1627	1475	11.68
12	A	1622	1470	3.53
13	A	1616	1465	3.87
14	A	1607	1456	1.80
15	A	1601	1451	2.79
16	A	1549	1404	6.42
17	A	1531	1388	4.35
18	A	1497	1357	2.43
19	A	1481	1343	1.83
20	A	1399	1268	25.10
21	A	1343	1217	3.27
22	A	1289	1168	6.41
23	A	1233	1118	2.84
24	A	1175	1065	2.70
25	A	1046	948	0.39
26	A	1037	940	0.07
27	A	1006	912	0.99
28	A	980	889	2.58
29	A	946	857	1.18
30	A	853	774	3.16
31	A	775	703	2.19
32	A	456	413	0.10
33	A	419	380	1.18
34	A	361	327	0.15
35	A	269	244	0.09
36	A	236	214	0.37
37	A	222	201	1.54
38	A	180	163	13.04
39	A	81	74	8.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.062	1.446	0.159
H2	0.207	2.068	-0.065
H3	1.221	1.479	1.232
H4	1.926	1.895	-0.316
S5	-1.918	0.072	-0.124
H6	-2.732	-0.828	0.407
C7	2.144	-0.812	-0.062
H8	2.048	-1.824	-0.437
H9	3.001	-0.360	-0.548
H10	2.362	-0.870	0.999
C11	-0.325	-0.695	0.334
H12	-0.361	-1.725	0.014
H13	-0.226	-0.680	1.411
C14	0.876	0.005	-0.317
H15	0.704	0.020	-1.389

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0807	1.0851	1.0832	3.2943	4.4309	2.5138	3.4669	2.7424	2.7860	2.5570	3.4789	2.7836	1.5296	2.1354
H2	1.0807		1.7487	1.7463	2.9156	4.1529	3.4706	4.3207	3.7328	3.7958	2.8411	3.8355	3.1489	2.1833	2.4886
H3	1.0851	1.7487		1.7507	3.6983	4.6514	2.7884	3.7918	3.1170	2.6220	2.8147	3.7754	2.6057	2.1663	3.0442
H4	1.0832	1.7463	1.7507		4.2592	5.4442	2.7273	3.7223	2.5086	3.0927	3.4922	4.2945	3.7741	2.1625	2.4823
S5	3.2943	2.9156	3.6983	4.2592		1.3251	4.1583	4.4072	4.9563	4.5244	1.8269	2.3820	2.4056	2.8017	2.9119
H6	4.4309	4.1529	4.6514	5.4442	1.3251		4.8989	4.9549	5.8307	5.1282	2.4120	2.5651	2.7036	3.7730	3.9689
C7	2.5138	3.4706	2.7884	2.7273	4.1583	4.8989		1.0834	1.0832	1.0849	2.5035	2.6676	2.7937	1.5299	2.1278
H8	3.4669	4.3207	3.7918	3.7223	4.4072	4.9549	1.0834		1.7498	1.7525	2.7385	2.4528	3.1454	2.1749	2.4717
H9	2.7424	3.7328	3.1170	2.5086	4.9563	5.8307	1.0832	1.7498		1.7497	3.4568	3.6715	3.7881	2.1683	2.4756
H10	2.7860	3.7958	2.6220	3.0927	4.5244	5.1282	1.0849	1.7525	1.7497		2.7732	3.0190	2.6271	2.1692	3.0405
C11	2.5570	2.8411	2.8147	3.4922	1.8269	2.4120	2.5035	2.7385	3.4568	2.7732		1.0794	1.0814	1.5344	2.1302
H12	3.4789	3.8355	3.7754	4.2945	2.3820	2.5651	2.6676	2.4528	3.6715	3.0190	1.0794		1.7495	2.1518	2.4791
H13	2.7836	3.1489	2.6057	3.7741	2.4056	2.7036	2.7937	3.1454	3.7881	2.6271	1.0814	1.7495		2.1606	3.0321
C14	1.5296	2.1833	2.1663	2.1625	2.8017	3.7730	1.5299	2.1749	2.1683	2.1692	1.5344	2.1518	2.1606		1.0859
H15	2.1354	2.4886	3.0442	2.4823	2.9119	3.9689	2.1278	2.4717	2.4756	3.0405	2.1302	2.4791	3.0321	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.498	C1	C14	C11	113.129
C1	C14	H15	108.262	H2	C1	H3	107.688
H2	C1	H4	107.611	H2	C1	C14	112.384
H3	C1	H4	107.687	H3	C1	C14	110.738
H4	C1	C14	110.546	S5	C11	H12	107.278
S5	C11	H13	108.898	S5	C11	C14	112.634
H6	S5	C11	98.605	C7	C14	C11	109.565
C7	C14	H15	107.655	H8	C7	H9	107.729
H8	C7	H10	107.850	H8	C7	C14	111.516
H9	C7	H10	107.607	H9	C7	C14	110.998
H10	C7	C14	110.971	C11	C14	H15	107.536
H12	C11	H13	108.130	H12	C11	C14	109.593
H13	C11	C14	110.170

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

using model chemistry: HF/Def2TZVPP

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	-0.204
2	H	0.074
3	H	0.047
4	H	0.059
5	S	-0.155
6	H	0.058
7	C	-0.206
8	H	0.060
9	H	0.063
10	H	0.051
11	C	-0.103
12	H	0.074
13	H	0.062
14	C	0.108
15	H	0.013

	x	y	z	Total
	1.125	-1.091	0.646	1.695
CHELPG
AIM
ESP

	x	y	z
x	11.570	-0.172	0.055
y	-0.172	9.200	-0.229
z	0.055	-0.229	8.182

<r²>	201.794
(<r²>)^1/2	14.205

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

using model chemistry: HF/Def2TZVPP

States and conformations

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