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	hartrees
Energy at 0K	-31.548487
Energy at 298.15K	-31.556958
HF Energy	-31.053941
Nuclear repulsion energy	71.002852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3021	37.83
2	A'	3110	2952	55.97
3	A'	3104	2947	2.60
4	A'	3083	2927	32.16
5	A'	2750	2611	16.47
6	A'	1533	1456	5.69
7	A'	1521	1444	0.48
8	A'	1516	1439	3.44
9	A'	1447	1374	1.79
10	A'	1408	1337	9.69
11	A'	1303	1237	29.80
12	A'	1161	1102	6.27
13	A'	1084	1029	0.08
14	A'	953	905	1.69
15	A'	881	836	4.32
16	A'	766	727	1.67
17	A'	358	340	0.64
18	A'	226	215	2.42
19	A"	3192	3030	87.18
20	A"	3179	3018	3.49
21	A"	3161	3001	0.01
22	A"	1527	1450	9.38
23	A"	1350	1282	0.03
24	A"	1272	1207	0.35
25	A"	1093	1038	4.08
26	A"	888	843	0.11
27	A"	765	727	5.03
28	A"	245	232	0.13
29	A"	181	172	23.81
30	A"	104	99	7.71

Atom	x (Å)	y (Å)	z (Å)
H1	3.085	-1.073	0.000
H2	2.652	0.414	0.895
H3	2.652	0.414	-0.895
C4	2.419	-0.192	0.000
H5	0.725	-1.246	0.891
H6	0.725	-1.246	-0.891
C7	0.935	-0.627	0.000
H8	0.186	1.214	0.899
H9	0.186	1.214	-0.899
C10	0.000	0.600	0.000
H11	-2.322	1.251	0.000
S12	-1.751	0.023	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7883	1.7883	1.1045	2.5283	2.5283	2.1960	3.8009	3.8009	3.5097	5.8852	4.9589
H2	1.7883		1.7892	1.1053	2.5430	3.1073	2.1980	2.5934	3.1531	2.8054	5.1228	4.5103
H3	1.7883	1.7892		1.1053	3.1073	2.5430	2.1980	3.1531	2.5934	2.8054	5.1228	4.5103
C4	1.1045	1.1053	1.1053		2.1847	2.1847	1.5463	2.7882	2.7882	2.5456	4.9556	4.1757
H5	2.5283	2.5430	3.1073	2.1847		1.7820	1.1052	2.5183	3.0895	2.1743	4.0389	2.9218
H6	2.5283	3.1073	2.5430	2.1847	1.7820		1.1052	3.0895	2.5183	2.1743	4.0389	2.9218
C7	2.1960	2.1980	2.1980	1.5463	1.1052	1.1052		2.1810	2.1810	1.5423	3.7592	2.7636
H8	3.8009	2.5934	3.1531	2.7882	2.5183	3.0895	2.1810		1.7975	1.1041	2.6637	2.4445
H9	3.8009	3.1531	2.5934	2.7882	3.0895	2.5183	2.1810	1.7975		1.1041	2.6637	2.4445
C10	3.5097	2.8054	2.8054	2.5456	2.1743	2.1743	1.5423	1.1041	1.1041		2.4112	1.8436
H11	5.8852	5.1228	5.1228	4.9556	4.0389	4.0389	3.7592	2.6637	2.6637	2.4112		1.3539
S12	4.9589	4.5103	4.5103	4.1757	2.9218	2.9218	2.7636	2.4445	2.4445	1.8436	1.3539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.055	H1	C4	H3	108.055
H1	C4	C7	110.774	H2	C4	H3	108.075
H2	C4	C7	110.883	H3	C4	C7	110.883
C4	C7	H5	109.848	C4	C7	H6	109.848
C4	C7	C10	111.009	H5	C7	H6	107.451
H5	C7	C10	109.306	H6	C7	C10	109.306
C7	C10	H8	109.894	C7	C10	H9	109.894
C7	C10	S12	109.090	H8	C10	H9	108.981
H8	C10	S12	109.485	H9	C10	S12	109.485
C10	S12	H11	96.697

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)