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	hartrees
Energy at 0K	-556.644602
Energy at 298.15K	-556.655365
HF Energy	-556.644602
Nuclear repulsion energy	234.207721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2996	28.97
2	A	3127	2991	36.90
3	A	3124	2988	35.86
4	A	3116	2981	35.42
5	A	3112	2976	7.47
6	A	3066	2933	32.73
7	A	3049	2917	9.58
8	A	3043	2910	16.85
9	A	3039	2907	25.55
10	A	2801	2679	6.51
11	A	1515	1449	11.85
12	A	1514	1448	9.69
13	A	1503	1437	5.62
14	A	1491	1426	0.24
15	A	1478	1414	4.50
16	A	1431	1369	10.11
17	A	1415	1353	9.08
18	A	1387	1326	3.38
19	A	1367	1308	1.88
20	A	1298	1241	27.17
21	A	1251	1196	4.09
22	A	1206	1153	5.37
23	A	1160	1110	3.50
24	A	1102	1054	5.43
25	A	990	947	1.58
26	A	980	938	0.47
27	A	943	902	1.62
28	A	923	882	2.31
29	A	883	845	3.60
30	A	814	779	3.49
31	A	742	709	1.95
32	A	432	413	0.12
33	A	403	386	1.30
34	A	346	331	0.17
35	A	260	249	0.07
36	A	235	225	0.28
37	A	213	204	2.03
38	A	173	165	18.47
39	A	80	76	8.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.023	1.449	0.163
H2	0.141	2.052	-0.062
H3	1.176	1.473	1.247
H4	1.885	1.927	-0.309
S5	-1.911	0.068	-0.124
H6	-2.706	-0.860	0.433
C7	2.156	-0.788	-0.059
H8	2.081	-1.810	-0.443
H9	3.015	-0.312	-0.539
H10	2.362	-0.844	1.015
C11	-0.312	-0.714	0.327
H12	-0.337	-1.753	-0.006
H13	-0.200	-0.699	1.415
C14	0.874	0.006	-0.324
H15	0.702	0.021	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0920	1.0954	1.0931	3.2548	4.3943	2.5183	3.4799	2.7507	2.7891	2.5469	3.4828	2.7705	1.5305	2.1467
H2	1.0920		1.7670	1.7665	2.8545	4.1025	3.4833	4.3393	3.7528	3.8059	2.8298	3.8355	3.1410	2.1898	2.5002
H3	1.0954	1.7670		1.7690	3.6585	4.6024	2.7899	3.8020	3.1243	2.6136	2.8009	3.7774	2.5768	2.1712	3.0627
H4	1.0931	1.7665	1.7690		4.2306	5.4222	2.7405	3.7447	2.5190	3.1078	3.4938	4.3096	3.7701	2.1712	2.4983
S5	3.2548	2.8545	3.6585	4.2306		1.3434	4.1566	4.4232	4.9581	4.5152	1.8359	2.4097	2.4257	2.7926	2.9105
H6	4.3943	4.1025	4.6024	5.4222	1.3434		4.8881	4.9592	5.8296	5.1021	2.4012	2.5700	2.6970	3.7607	3.9717
C7	2.5183	3.4833	2.7899	2.7405	4.1566	4.8881		1.0936	1.0931	1.0952	2.4995	2.6737	2.7807	1.5312	2.1417
H8	3.4799	4.3393	3.8020	3.7447	4.4232	4.9592	1.0936		1.7678	1.7708	2.7428	2.4581	3.1445	2.1837	2.4871
H9	2.7507	3.7528	3.1243	2.5190	4.9581	5.8296	1.0931	1.7678		1.7672	3.4617	3.6875	3.7820	2.1754	2.4937
H10	2.7891	3.8059	2.6136	3.1078	4.5152	5.1021	1.0952	1.7708	1.7672		2.7644	3.0255	2.5972	2.1747	3.0612
C11	2.5469	2.8298	2.8009	3.4938	1.8359	2.4012	2.4995	2.7428	3.4617	2.7644		1.0915	1.0936	1.5326	2.1387
H12	3.4828	3.8355	3.7774	4.3096	2.4097	2.5700	2.6737	2.4581	3.6875	3.0255	1.0915		1.7743	2.1590	2.4875
H13	2.7705	3.1410	2.5768	3.7701	2.4257	2.6970	2.7807	3.1445	3.7820	2.5972	1.0936	1.7743		2.1619	3.0484
C14	1.5305	2.1898	2.1712	2.1712	2.7926	3.7607	1.5312	2.1837	2.1754	2.1747	1.5326	2.1590	2.1619		1.0966
H15	2.1467	2.5002	3.0627	2.4983	2.9105	3.9717	2.1417	2.4871	2.4937	3.0612	2.1387	2.4875	3.0484	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.669	C1	C14	C11	112.497
C1	C14	H15	108.462	H2	C1	H3	107.762
H2	C1	H4	107.878	H2	C1	C14	112.144
H3	C1	H4	107.866	H3	C1	C14	110.451
H4	C1	C14	110.584	S5	C11	H12	108.097
S5	C11	H13	109.157	S5	C11	C14	111.684
H6	S5	C11	96.878	C7	C14	C11	109.332
C7	C14	H15	108.030	H8	C7	H9	107.885
H8	C7	H10	108.008	H8	C7	C14	111.514
H9	C7	H10	107.720	H9	C7	C14	110.873
H10	C7	C14	110.693	C11	C14	H15	107.704
H12	C11	H13	108.584	H12	C11	C14	109.575
H13	C11	C14	109.678

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

using model chemistry: wB97X-D/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	-0.292
2	H	0.140
3	H	0.112
4	H	0.119
5	S	-0.049
6	H	0.074
7	C	-0.301
8	H	0.119
9	H	0.124
10	H	0.114
11	C	-0.371
12	H	0.163
13	H	0.156
14	C	-0.253
15	H	0.145

	x	y	z	Total
	1.093	-1.117	0.716	1.719
CHELPG
AIM
ESP

	x	y	z
x	11.487	-0.148	-0.001
y	-0.148	8.972	-0.382
z	-0.001	-0.382	7.913

<r²>	201.704
(<r²>)^1/2	14.202

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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