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	hartrees
Energy at 0K	-554.822094
Energy at 298.15K	-554.833101
Nuclear repulsion energy	234.219594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	2955	36.35
2	A	3267	2948	35.94
3	A	3252	2935	75.03
4	A	3245	2929	47.64
5	A	3238	2923	8.02
6	A	3218	2904	34.87
7	A	3185	2875	11.60
8	A	3182	2872	22.77
9	A	3175	2866	28.75
10	A	2893	2611	18.08
11	A	1639	1479	10.12
12	A	1634	1475	2.96
13	A	1627	1469	3.23
14	A	1618	1460	1.57
15	A	1611	1454	3.53
16	A	1561	1409	6.29
17	A	1545	1395	3.73
18	A	1506	1360	4.97
19	A	1488	1343	2.90
20	A	1412	1274	32.15
21	A	1351	1219	4.16
22	A	1295	1169	6.33
23	A	1241	1120	3.54
24	A	1187	1072	2.35
25	A	1053	951	0.86
26	A	1042	941	0.16
27	A	1011	913	1.21
28	A	989	893	4.04
29	A	951	858	1.15
30	A	860	776	3.63
31	A	781	705	3.17
32	A	458	413	0.12
33	A	422	381	1.36
34	A	364	328	0.21
35	A	271	245	0.09
36	A	240	217	0.37
37	A	223	201	1.87
38	A	177	160	16.31
39	A	84	76	10.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.040	1.450	0.164
H2	0.167	2.055	-0.048
H3	1.212	1.478	1.238
H4	1.893	1.915	-0.320
S5	-1.912	0.065	-0.132
H6	-2.709	-0.810	0.468
C7	2.148	-0.802	-0.066
H8	2.061	-1.814	-0.450
H9	3.001	-0.337	-0.549
H10	2.365	-0.865	0.998
C11	-0.317	-0.701	0.341
H12	-0.340	-1.738	0.033
H13	-0.216	-0.668	1.420
C14	0.872	0.007	-0.321
H15	0.693	0.024	-1.394

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0838	1.0872	1.0856	3.2743	4.3884	2.5202	3.4742	2.7469	2.7943	2.5495	3.4766	2.7640	1.5314	2.1403
H2	1.0838		1.7543	1.7527	2.8794	4.0927	3.4772	4.3266	3.7423	3.8021	2.8256	3.8284	3.1178	2.1835	2.4927
H3	1.0872	1.7543		1.7556	3.6918	4.6047	2.7889	3.7960	3.1130	2.6233	2.8091	3.7692	2.5843	2.1700	3.0509
H4	1.0856	1.7527	1.7556		4.2351	5.4063	2.7413	3.7354	2.5203	3.1131	3.4882	4.2966	3.7616	2.1644	2.4838
S5	3.2743	2.8794	3.6918	4.2351		1.3269	4.1523	4.4062	4.9473	4.5204	1.8311	2.3979	2.4131	2.7911	2.8950
H6	4.3884	4.0927	4.6047	5.4063	1.3269		4.8868	4.9602	5.8198	5.1024	2.3978	2.5815	2.6731	3.7570	3.9670
C7	2.5202	3.4772	2.7889	2.7413	4.1523	4.8868		1.0858	1.0855	1.0872	2.5011	2.6605	2.7954	1.5323	2.1359
H8	3.4742	4.3266	3.7960	3.7354	4.4062	4.9602	1.0858		1.7543	1.7572	2.7423	2.4502	3.1609	2.1783	2.4776
H9	2.7469	3.7423	3.1130	2.5203	4.9473	5.8198	1.0855	1.7543		1.7543	3.4554	3.6701	3.7865	2.1688	2.4839
H10	2.7943	3.8021	2.6233	3.1131	4.5204	5.1024	1.0872	1.7572	1.7543		2.7665	3.0018	2.6226	2.1742	3.0501
C11	2.5495	2.8256	2.8091	3.4882	1.8311	2.3978	2.5011	2.7423	3.4554	2.7665		1.0825	1.0840	1.5342	2.1345
H12	3.4766	3.8284	3.7692	4.2966	2.3979	2.5815	2.6605	2.4502	3.6701	3.0018	1.0825		1.7562	2.1542	2.4917
H13	2.7640	3.1178	2.5843	3.7616	2.4131	2.6731	2.7954	3.1609	3.7865	2.6226	1.0840	1.7562		2.1607	3.0367
C14	1.5314	2.1835	2.1700	2.1644	2.7911	3.7570	1.5323	2.1783	2.1688	2.1742	1.5342	2.1542	2.1607		1.0880
H15	2.1403	2.4927	3.0509	2.4838	2.8950	3.9670	2.1359	2.4776	2.4839	3.0501	2.1345	2.4917	3.0367	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.691	C1	C14	C11	112.533
C1	C14	H15	108.399	H2	C1	H3	107.810
H2	C1	H4	107.780	H2	C1	C14	112.082
H3	C1	H4	107.795	H3	C1	C14	110.783
H4	C1	C14	110.429	S5	C11	H12	108.002
S5	C11	H13	109.034	S5	C11	C14	111.765
H6	S5	C11	97.517	C7	C14	C11	109.298
C7	C14	H15	108.004	H8	C7	H9	107.792
H8	C7	H10	107.934	H8	C7	C14	111.475
H9	C7	H10	107.691	H9	C7	C14	110.731
H10	C7	C14	111.060	C11	C14	H15	107.767
H12	C11	H13	108.310	H12	C11	C14	109.610
H13	C11	C14	110.035

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

using model chemistry: HF/6-31G**

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	CHELPG
1	C	-0.325	-0.252
2	H	0.135	0.078
3	H	0.110	0.039
4	H	0.114	0.039
5	S	-0.022	-0.391
6	H	0.044	0.221
7	C	-0.323	-0.424
8	H	0.114	0.079
9	H	0.120	0.091
10	H	0.111	0.091
11	C	-0.355	-0.265
12	H	0.147	0.103
13	H	0.143	0.105
14	C	-0.146	0.546
15	H	0.133	-0.061

	x	y	z	Total
	1.134	-1.188	0.720	1.794
CHELPG
AIM
ESP

	x	y	z
x	10.252	-0.060	-0.019
y	-0.060	7.988	-0.221
z	-0.019	-0.221	7.208

<r²>	202.574
(<r²>)^1/2	14.233

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

using model chemistry: HF/6-31G**

States and conformations

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