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	hartrees
Energy at 0K	-554.813068
Energy at 298.15K	-554.823633
Nuclear repulsion energy	237.376710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3014	17.57
2	A	3046	3013	14.45
3	A	3032	2999	30.38
4	A	3029	2996	6.61
5	A	3026	2993	3.73
6	A	2962	2929	33.77
7	A	2955	2923	5.49
8	A	2954	2922	16.98
9	A	2939	2907	1.76
10	A	2632	2603	1.63
11	A	1429	1414	8.47
12	A	1424	1409	19.69
13	A	1413	1397	4.85
14	A	1402	1386	1.04
15	A	1393	1378	3.92
16	A	1346	1332	17.73
17	A	1331	1317	16.83
18	A	1311	1297	0.95
19	A	1295	1281	1.77
20	A	1203	1190	9.38
21	A	1189	1176	6.83
22	A	1168	1155	2.92
23	A	1127	1115	2.29
24	A	1039	1027	3.16
25	A	966	956	3.32
26	A	942	932	1.81
27	A	894	884	2.47
28	A	881	871	2.08
29	A	847	837	3.48
30	A	801	792	2.72
31	A	736	728	0.43
32	A	413	409	0.08
33	A	381	377	0.93
34	A	325	322	0.10
35	A	254	251	0.04
36	A	226	223	0.31
37	A	206	204	2.21
38	A	163	162	9.40
39	A	87	87	9.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.913	1.428	0.159
H2	-0.021	1.970	-0.050
H3	1.069	1.447	1.251
H4	1.741	1.979	-0.308
S5	-1.855	0.064	-0.105
H6	-2.662	-0.939	0.316
C7	2.152	-0.717	-0.044
H8	2.132	-1.755	-0.408
H9	3.005	-0.207	-0.516
H10	2.342	-0.743	1.042
C11	-0.286	-0.751	0.295
H12	-0.309	-1.784	-0.082
H13	-0.148	-0.780	1.389
C14	0.859	0.004	-0.333
H15	0.690	0.014	-1.426

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1005	1.1028	1.0994	3.0969	4.2905	2.4853	3.4550	2.7390	2.7447	2.4908	3.4444	2.7412	1.5077	2.1356
H2	1.1005		1.7763	1.7811	2.6458	3.9463	3.4562	4.3176	3.7566	3.7602	2.7563	3.7651	3.1070	2.1732	2.4950
H3	1.1028	1.7763		1.7795	3.5066	4.5260	2.7443	3.7591	3.0987	2.5416	2.7528	3.7559	2.5413	2.1527	3.0593
H4	1.0994	1.7811	1.7795		4.0794	5.3195	2.7403	3.7561	2.5337	3.0978	3.4539	4.2911	3.7505	2.1637	2.4934
S5	3.0969	2.6458	3.5066	4.0794		1.3544	4.0828	4.3925	4.8842	4.4243	1.8129	2.4092	2.4199	2.7244	2.8676
H6	4.2905	3.9463	4.5260	5.3195	1.3544		4.8332	4.9170	5.7743	5.0601	2.3843	2.5323	2.7382	3.7030	3.8961
C7	2.4853	3.4562	2.7443	2.7403	4.0828	4.8332		1.1001	1.0995	1.1024	2.4616	2.6824	2.7112	1.5081	2.1402
H8	3.4550	4.3176	3.7591	3.7561	4.3925	4.9170	1.1001		1.7802	1.7799	2.7105	2.4625	3.0626	2.1722	2.4987
H9	2.7390	3.7566	3.0987	2.5337	4.8842	5.7743	1.0995	1.7802		1.7755	3.4321	3.6948	3.7280	2.1633	2.4968
H10	2.7447	3.7602	2.5416	3.0978	4.4243	5.0601	1.1024	1.7799	1.7755		2.7311	3.0607	2.5143	2.1552	3.0640
C11	2.4908	2.7563	2.7528	3.4539	1.8129	2.3843	2.4616	2.7105	3.4321	2.7311		1.0993	1.1029	1.5086	2.1210
H12	3.4444	3.7651	3.7559	4.2911	2.4092	2.5323	2.6824	2.4625	3.6948	3.0607	1.0993		1.7879	2.1499	2.4564
H13	2.7412	3.1070	2.5413	3.7505	2.4199	2.7382	2.7112	3.0626	3.7280	2.5143	1.1029	1.7879		2.1438	3.0424
C14	1.5077	2.1732	2.1527	2.1637	2.7244	3.7030	1.5081	2.1722	2.1633	2.1552	1.5086	2.1499	2.1438		1.1056
H15	2.1356	2.4950	3.0593	2.4934	2.8676	3.8961	2.1402	2.4987	2.4968	3.0640	2.1210	2.4564	3.0424	1.1056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.991	C1	C14	C11	111.333
C1	C14	H15	108.633	H2	C1	H3	107.457
H2	C1	H4	108.124	H2	C1	C14	111.918
H3	C1	H4	107.816	H3	C1	C14	110.136
H4	C1	C14	111.221	S5	C11	H12	109.173
S5	C11	H13	109.777	S5	C11	C14	109.874
H6	S5	C11	96.591	C7	C14	C11	109.369
C7	C14	H15	108.966	H8	C7	H9	108.059
H8	C7	H10	107.827	H8	C7	C14	111.824
H9	C7	H10	107.486	H9	C7	C14	111.145
H10	C7	C14	110.332	C11	C14	H15	107.452
H12	C11	H13	108.564	H12	C11	C14	110.062
H13	C11	C14	109.371

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

using model chemistry: LSDA/cc-pVTZ

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	-0.329
2	H	0.126
3	H	0.110
4	H	0.114
5	S	-0.161
6	H	0.105
7	C	-0.344
8	H	0.114
9	H	0.119
10	H	0.110
11	C	-0.237
12	H	0.135
13	H	0.129
14	C	-0.126
15	H	0.134

	x	y	z	Total
	1.008	-1.089	0.412	1.540
CHELPG
AIM
ESP

	x	y	z
x	12.679	-0.008	0.016
y	-0.008	10.115	-0.243
z	0.016	-0.243	8.688

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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