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	hartrees
Energy at 0K	-516.024562
Energy at 298.15K	-516.033097
HF Energy	-515.693646
Nuclear repulsion energy	165.603266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3028	35.40
2	A'	3115	3007	83.12
3	A'	3085	2978	2.04
4	A'	3013	2908	35.78
5	A'	2496	2409	29.17
6	A'	1539	1486	8.27
7	A'	1534	1481	17.27
8	A'	1466	1415	6.34
9	A'	1339	1293	11.44
10	A'	1220	1178	5.22
11	A'	1140	1100	27.08
12	A'	901	870	2.27
13	A'	854	824	9.36
14	A'	583	562	5.59
15	A'	407	393	0.66
16	A'	337	325	0.31
17	A'	271	262	0.05
18	A"	3132	3023	25.29
19	A"	3104	2997	0.04
20	A"	3011	2906	25.08
21	A"	1525	1472	3.98
22	A"	1522	1469	1.29
23	A"	1447	1397	10.86
24	A"	1362	1314	0.99
25	A"	1154	1114	3.42
26	A"	983	949	0.48
27	A"	955	922	2.09
28	A"	323	312	3.49
29	A"	234	226	0.40
30	A"	212	205	21.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.600	0.000
S2	-0.999	-1.038	0.000
H3	-0.798	1.365	0.000
H4	0.100	-1.863	0.000
C5	0.855	0.738	1.292
C6	0.855	0.738	-1.292
H7	1.632	-0.048	1.331
H8	1.632	-0.048	-1.331
H9	1.359	1.723	1.308
H10	0.225	0.648	2.193
H11	0.225	0.648	-2.193
H12	1.359	1.723	-1.308

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9191	1.1048	2.4658	1.5552	1.5552	2.2038	2.2038	2.1951	2.2053	2.2053	2.1951
S2	1.9191		2.4112	1.3748	2.8741	2.8741	3.1104	3.1104	3.8596	3.0253	3.0253	3.8596
H3	1.1048	2.4112		3.3506	2.1891	2.1891	3.1101	3.1101	2.5477	2.5238	2.5238	2.5477
H4	2.4658	1.3748	3.3506		3.0009	3.0009	2.7226	2.7226	4.0197	3.3368	3.3368	4.0197
C5	1.5552	2.8741	2.1891	3.0009		2.5840	1.1065	2.8470	1.1068	1.1033	3.5430	2.8258
C6	1.5552	2.8741	2.1891	3.0009	2.5840		2.8470	1.1065	2.8258	3.5430	1.1033	1.1068
H7	2.2038	3.1104	3.1101	2.7226	1.1065	2.8470		2.6629	1.7926	1.7912	3.8587	3.1907
H8	2.2038	3.1104	3.1101	2.7226	2.8470	1.1065	2.6629		3.1907	3.8587	1.7912	1.7926
H9	2.1951	3.8596	2.5477	4.0197	1.1068	2.8258	1.7926	3.1907		1.7960	3.8343	2.6162
H10	2.2053	3.0253	2.5238	3.3368	1.1033	3.5430	1.7912	3.8587	1.7960		4.3867	3.8343
H11	2.2053	3.0253	2.5238	3.3368	3.5430	1.1033	3.8587	1.7912	3.8343	4.3867		1.7960
H12	2.1951	3.8596	2.5477	4.0197	2.8258	1.1068	3.1907	1.7926	2.6162	3.8343	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.513	C1	C5	H7	110.652
C1	C5	H9	109.955	C1	C5	H10	110.962
C1	C6	H8	110.652	C1	C6	H11	110.962
C1	C6	H12	109.955	S2	C1	H3	102.394
S2	C1	C5	111.206	S2	C1	C6	111.206
H3	C1	C5	109.605	H3	C1	C6	109.605
C5	C1	C6	112.359	H7	C5	H9	108.184
H7	C5	H10	108.304	H8	C6	H11	108.304
H8	C6	H12	108.184	H9	C5	H10	108.709
H11	C6	H12	108.709

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

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 CH3CHSHCH3 (2-Propanethiol)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)