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	hartrees
Energy at 0K	-31.261629
Energy at 298.15K	-31.269952
HF Energy	-30.964885
Nuclear repulsion energy	69.694252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3026	65.47
2	A'	3070	2966	59.13
3	A'	3056	2953	16.90
4	A'	3027	2925	46.22
5	A'	2522	2437	62.35
6	A'	1532	1480	6.02
7	A'	1519	1468	1.13
8	A'	1502	1451	2.08
9	A'	1453	1404	5.68
10	A'	1410	1362	6.12
11	A'	1329	1284	36.15
12	A'	1149	1110	8.67
13	A'	1061	1025	0.30
14	A'	936	904	2.91
15	A'	828	800	6.30
16	A'	705	682	2.72
17	A'	344	332	0.99
18	A'	215	208	3.07
19	A"	3156	3050	91.69
20	A"	3133	3027	54.65
21	A"	3112	3007	0.07
22	A"	1523	1472	9.02
23	A"	1340	1295	0.00
24	A"	1276	1233	0.10
25	A"	1091	1054	4.23
26	A"	899	868	0.34
27	A"	777	751	6.60
28	A"	233	225	0.00
29	A"	148	143	20.10
30	A"	92	89	13.65

Atom	x (Å)	y (Å)	z (Å)
H1	3.177	-0.973	0.000
H2	2.699	0.510	0.901
H3	2.699	0.510	-0.901
C4	2.482	-0.105	0.000
H5	0.801	-1.224	0.897
H6	0.801	-1.224	-0.897
C7	0.988	-0.593	0.000
H8	0.148	1.241	0.907
H9	0.148	1.241	-0.907
C10	0.000	0.618	0.000
H11	-2.433	1.187	0.000
S12	-1.804	-0.049	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7997	1.7997	1.1111	2.5517	2.5517	2.2209	3.8595	3.8595	3.5528	6.0109	5.0653
H2	1.7997		1.8011	1.1122	2.5710	3.1369	2.2258	2.6534	3.2107	2.8472	5.2539	4.6258
H3	1.7997	1.8011		1.1122	3.1369	2.5710	2.2258	3.2107	2.6534	2.8472	5.2539	4.6258
C4	1.1111	1.1122	1.1122		2.2095	2.2095	1.5714	2.8432	2.8432	2.5856	5.0821	4.2864
H5	2.5517	2.5710	3.1369	2.2095		1.7935	1.1123	2.5495	3.1232	2.1999	4.1320	2.9947
H6	2.5517	3.1369	2.5710	2.2095	1.7935		1.1123	3.1232	2.5495	2.1999	4.1320	2.9947
C7	2.2209	2.2258	2.2258	1.5714	1.1123	1.1123		2.2118	2.2118	1.5635	3.8567	2.8447
H8	3.8595	2.6534	3.2107	2.8432	2.5495	3.1232	2.2118		1.8146	1.1100	2.7361	2.5092
H9	3.8595	3.2107	2.6534	2.8432	3.1232	2.5495	2.2118	1.8146		1.1100	2.7361	2.5092
C10	3.5528	2.8472	2.8472	2.5856	2.1999	2.1999	1.5635	1.1100	1.1100		2.4985	1.9235
H11	6.0109	5.2539	5.2539	5.0821	4.1320	4.1320	3.8567	2.7361	2.7361	2.4985		1.3871
S12	5.0653	4.6258	4.6258	4.2864	2.9947	2.9947	2.8447	2.5092	2.5092	1.9235	1.3871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.087	H1	C4	H3	108.087
H1	C4	C7	110.598	H2	C4	H3	108.126
H2	C4	C7	110.915	H3	C4	C7	110.915
C4	C7	H5	109.651	C4	C7	H6	109.651
C4	C7	C10	111.130	H5	C7	H6	107.453
H5	C7	C10	109.440	H6	C7	C10	109.440
C7	C10	H8	110.494	C7	C10	H9	110.494
C7	C10	S12	108.898	H8	C10	H9	109.644
H8	C10	S12	108.632	H9	C10	S12	108.632
C10	S12	H11	96.655

All results from a given calculation for C₃H₇SH (1-Propanethiol)

using model chemistry: MP2/CEP-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 C3H7SH (1-Propanethiol)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)