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	hartrees
Energy at 0K	-555.132812
Energy at 298.15K	-555.143306
HF Energy	-554.713210
Nuclear repulsion energy	229.129613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3025	42.70
2	A	3126	3017	35.81
3	A	3115	3007	71.14
4	A	3110	3002	37.83
5	A	3106	2998	9.90
6	A	3056	2950	35.62
7	A	3047	2941	6.82
8	A	3012	2908	28.48
9	A	3007	2903	36.05
10	A	2508	2421	35.67
11	A	1547	1493	19.09
12	A	1542	1488	6.96
13	A	1531	1478	5.33
14	A	1529	1476	1.05
15	A	1500	1448	2.50
16	A	1463	1412	12.49
17	A	1445	1395	12.07
18	A	1408	1359	1.72
19	A	1391	1343	3.14
20	A	1341	1294	20.00
21	A	1271	1227	1.86
22	A	1224	1181	8.04
23	A	1162	1122	4.97
24	A	1111	1072	3.33
25	A	992	957	0.06
26	A	989	955	2.14
27	A	954	920	1.84
28	A	910	879	3.64
29	A	887	857	2.21
30	A	780	753	3.64
31	A	703	678	1.35
32	A	429	414	0.18
33	A	393	379	1.04
34	A	332	320	0.19
35	A	241	232	0.15
36	A	210	203	2.02
37	A	198	191	0.48
38	A	128	123	14.46
39	A	64	61	16.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.020	1.476	0.172
H2	0.110	2.062	-0.044
H3	1.191	1.494	1.266
H4	1.876	1.974	-0.320
S5	-1.956	0.066	-0.131
H6	-2.763	-0.909	0.400
C7	2.216	-0.782	-0.074
H8	2.150	-1.815	-0.465
H9	3.064	-0.279	-0.575
H10	2.437	-0.833	1.009
C11	-0.289	-0.744	0.359
H12	-0.314	-1.796	0.027
H13	-0.182	-0.699	1.457
C14	0.890	0.004	-0.330
H15	0.697	0.017	-1.422

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1040	1.1073	1.1057	3.3065	4.4778	2.5679	3.5377	2.7957	2.8361	2.5841	3.5369	2.7983	1.5610	2.1847
H2	1.1040		1.7914	1.7901	2.8732	4.1565	3.5401	4.4015	3.8067	3.8614	2.8628	3.8821	3.1569	2.2199	2.5348
H3	1.1073	1.7914		1.7928	3.7268	4.7070	2.8333	3.8552	3.1681	2.6518	2.8319	3.8241	2.5945	2.2037	3.1058
H4	1.1057	1.7901	1.7928		4.2844	5.5090	2.7883	3.8018	2.5597	3.1564	3.5405	4.3740	3.8133	2.2033	2.5365
S5	3.3065	2.8732	3.7268	4.2844		1.3728	4.2578	4.5282	5.0509	4.6262	1.9166	2.4872	2.5006	2.8533	2.9504
H6	4.4778	4.1565	4.7070	5.5090	1.3728		5.0031	5.0694	5.9410	5.2355	2.4794	2.6304	2.7967	3.8351	4.0181
C7	2.5679	3.5401	2.8333	2.7883	4.2578	5.0031		1.1061	1.1056	1.1071	2.5429	2.7281	2.8471	1.5629	2.1823
H8	3.5377	4.4015	3.8552	3.8018	4.5282	5.0694	1.1061		1.7911	1.7946	2.7882	2.5128	3.2215	2.2166	2.5262
H9	2.7957	3.8067	3.1681	2.5597	5.0509	5.9410	1.1056	1.7911		1.7917	3.5115	3.7519	3.8527	2.2058	2.5312
H10	2.8361	3.8614	2.6518	3.1564	4.6262	5.2355	1.1071	1.7946	1.7917		2.8038	3.0760	2.6603	2.2106	3.1080
C11	2.5841	2.8628	2.8319	3.5405	1.9166	2.4794	2.5429	2.7882	3.5115	2.8038		1.1036	1.1046	1.5568	2.1728
H12	3.5369	3.8821	3.8241	4.3740	2.4872	2.6304	2.7281	2.5128	3.7519	3.0760	1.1036		1.8075	2.1948	2.5313
H13	2.7983	3.1569	2.5945	3.8133	2.5006	2.7967	2.8471	3.2215	3.8527	2.6603	1.1046	1.8075		2.1995	3.0942
C14	1.5610	2.2199	2.2037	2.2033	2.8533	3.8351	1.5629	2.2166	2.2058	2.2106	1.5568	2.1948	2.1995		1.1087
H15	2.1847	2.5348	3.1058	2.5365	2.9504	4.0181	2.1823	2.5262	2.5312	3.1080	2.1728	2.5313	3.0942	1.1087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.575	C1	C14	C11	111.953
C1	C14	H15	108.646	H2	C1	H3	108.212
H2	C1	H4	108.211	H2	C1	C14	111.661
H3	C1	H4	108.214	H3	C1	C14	110.189
H4	C1	C14	110.253	S5	C11	H12	107.825
S5	C11	H13	108.733	S5	C11	C14	110.035
H6	S5	C11	96.433	C7	C14	C11	109.199
C7	C14	H15	108.340	H8	C7	H9	108.155
H8	C7	H10	108.355	H8	C7	C14	111.149
H9	C7	H10	108.139	H9	C7	C14	110.332
H10	C7	C14	110.613	C11	C14	H15	108.026
H12	C11	H13	109.878	H12	C11	C14	110.006
H13	C11	C14	110.316

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

using model chemistry: MP2/SDD

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

using model chemistry: MP2/SDD

States and conformations

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