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	hartrees
Energy at 0K	-516.358929
Energy at 298.15K	-516.367634
HF Energy	-515.770882
Nuclear repulsion energy	169.971189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3002	19.05
2	A'	3173	2977	54.25
3	A'	3126	2933	3.75
4	A'	3099	2908	24.91
5	A'	2735	2566	19.11
6	A'	1564	1468	9.22
7	A'	1559	1463	9.77
8	A'	1484	1393	4.87
9	A'	1371	1286	12.12
10	A'	1241	1165	1.65
11	A'	1160	1088	24.11
12	A'	944	886	1.29
13	A'	904	848	10.45
14	A'	658	617	4.25
15	A'	423	397	0.77
16	A'	354	332	0.25
17	A'	280	263	0.13
18	A"	3198	3000	12.82
19	A"	3166	2971	0.03
20	A"	3095	2904	13.38
21	A"	1548	1453	3.82
22	A"	1545	1450	0.07
23	A"	1468	1377	8.25
24	A"	1390	1304	0.25
25	A"	1184	1111	0.79
26	A"	996	935	0.01
27	A"	968	908	1.64
28	A"	342	321	3.44
29	A"	255	239	0.01
30	A"	212	199	18.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.415	0.380	0.000
S2	0.055	-1.389	0.000
H3	-1.509	0.339	0.000
H4	1.385	-1.172	0.000
C5	0.055	1.093	1.264
C6	0.055	1.093	-1.264
H7	1.150	1.118	1.308
H8	1.150	1.118	-1.308
H9	-0.307	2.127	1.270
H10	-0.312	0.587	2.161
H11	-0.312	0.587	-2.161
H12	-0.307	2.127	-1.270

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8302	1.0951	2.3767	1.5257	1.5257	2.1688	2.1688	2.1627	2.1729	2.1729	2.1627
S2	1.8302		2.3315	1.3474	2.7851	2.7851	3.0318	3.0318	3.7558	2.9508	2.9508	3.7558
H3	1.0951	2.3315		3.2654	2.1481	2.1481	3.0639	3.0639	2.5008	2.4827	2.4827	2.5008
H4	2.3767	1.3474	3.2654		2.9146	2.9146	2.6474	2.6474	3.9191	3.2621	3.2621	3.9191
C5	1.5257	2.7851	2.1481	2.9146		2.5284	1.0954	2.7954	1.0959	1.0926	3.4813	2.7612
C6	1.5257	2.7851	2.1481	2.9146	2.5284		2.7954	1.0954	2.7612	3.4813	1.0926	1.0959
H7	2.1688	3.0318	3.0639	2.6474	1.0954	2.7954		2.6160	1.7726	1.7731	3.8011	3.1285
H8	2.1688	3.0318	3.0639	2.6474	2.7954	1.0954	2.6160		3.1285	3.8011	1.7731	1.7726
H9	2.1627	3.7558	2.5008	3.9191	1.0959	2.7612	1.7726	3.1285		1.7787	3.7605	2.5404
H10	2.1729	2.9508	2.4827	3.2621	1.0926	3.4813	1.7731	3.8011	1.7787		4.3211	3.7605
H11	2.1729	2.9508	2.4827	3.2621	3.4813	1.0926	3.8011	1.7731	3.7605	4.3211		1.7787
H12	2.1627	3.7558	2.5008	3.9191	2.7612	1.0959	3.1285	1.7726	2.5404	3.7605	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.623	C1	C5	H7	110.597
C1	C5	H9	110.091	C1	C5	H10	111.095
C1	C6	H8	110.597	C1	C6	H11	111.095
C1	C6	H12	110.091	S2	C1	H3	102.779
S2	C1	C5	111.859	S2	C1	C6	111.859
H3	C1	C5	108.986	H3	C1	C6	108.986
C5	C1	C6	111.913	H7	C5	H9	107.976
H7	C5	H10	108.264	H8	C6	H11	108.264
H8	C6	H12	107.976	H9	C5	H10	108.730
H11	C6	H12	108.730

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

using model chemistry: MP3=FULL/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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All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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