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	hartrees
Energy at 0K	-516.355709
Energy at 298.15K	-516.364265
HF Energy	-515.769920
Nuclear repulsion energy	162.986135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	2988	27.83
2	A'	3127	2934	31.29
3	A'	3106	2915	9.87
4	A'	3100	2909	18.69
5	A'	2753	2583	23.07
6	A'	1572	1475	4.76
7	A'	1557	1461	0.75
8	A'	1555	1459	4.44
9	A'	1479	1387	2.17
10	A'	1443	1354	7.68
11	A'	1334	1252	26.32
12	A'	1178	1106	5.58
13	A'	1099	1031	0.03
14	A'	973	913	1.22
15	A'	896	841	3.74
16	A'	777	729	1.37
17	A'	369	346	0.39
18	A'	234	220	2.39
19	A"	3186	2989	46.82
20	A"	3175	2979	7.85
21	A"	3144	2950	2.15
22	A"	1561	1464	8.10
23	A"	1370	1285	0.00
24	A"	1299	1219	0.52
25	A"	1121	1052	2.77
26	A"	906	850	0.00
27	A"	776	728	3.38
28	A"	254	238	0.20
29	A"	181	170	18.49
30	A"	110	103	5.77

Atom	x (Å)	y (Å)	z (Å)
H1	3.051	-1.074	0.000
H2	2.635	0.401	0.886
H3	2.635	0.401	-0.886
C4	2.397	-0.197	0.000
H5	0.717	-1.233	0.880
H6	0.717	-1.233	-0.880
C7	0.928	-0.616	0.000
H8	0.186	1.204	0.888
H9	0.186	1.204	-0.888
C10	0.000	0.593	0.000
H11	-2.292	1.250	0.000
S12	-1.736	0.025	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7703	1.7703	1.0941	2.4997	2.4997	2.1718	3.7664	3.7664	3.4768	5.8264	4.9117
H2	1.7703		1.7715	1.0950	2.5203	3.0775	2.1756	2.5773	3.1285	2.7865	5.0773	4.4761
H3	1.7703	1.7715		1.0950	3.0775	2.5203	2.1756	3.1285	2.5773	2.7865	5.0773	4.4761
C4	1.0941	1.0950	1.0950		2.1616	2.1616	1.5276	2.7639	2.7639	2.5239	4.9070	4.1393
H5	2.4997	2.5203	3.0775	2.1616		1.7607	1.0958	2.4946	3.0576	2.1508	3.9994	2.8941
H6	2.4997	3.0775	2.5203	2.1616	1.7607		1.0958	3.0576	2.4946	2.1508	3.9994	2.8941
C7	2.1718	2.1756	2.1756	1.5276	1.0958	1.0958		2.1567	2.1567	1.5244	3.7215	2.7403
H8	3.7664	2.5773	3.1285	2.7639	2.4946	3.0576	2.1567		1.7753	1.0933	2.6323	2.4237
H9	3.7664	3.1285	2.5773	2.7639	3.0576	2.4946	2.1567	1.7753		1.0933	2.6323	2.4237
C10	3.4768	2.7865	2.7865	2.5239	2.1508	2.1508	1.5244	1.0933	1.0933		2.3841	1.8271
H11	5.8264	5.0773	5.0773	4.9070	3.9994	3.9994	3.7215	2.6323	2.6323	2.3841		1.3455
S12	4.9117	4.4761	4.4761	4.1393	2.8941	2.8941	2.7403	2.4237	2.4237	1.8271	1.3455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.940	H1	C4	H3	107.940
H1	C4	C7	110.781	H2	C4	H3	107.977
H2	C4	C7	111.036	H3	C4	C7	111.036
C4	C7	H5	109.870	C4	C7	H6	109.870
C4	C7	C10	111.574	H5	C7	H6	106.908
H5	C7	C10	109.251	H6	C7	C10	109.251
C7	C10	H8	109.852	C7	C10	H9	109.852
C7	C10	S12	109.362	H8	C10	H9	108.557
H8	C10	S12	109.601	H9	C10	S12	109.601
C10	S12	H11	96.246

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

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

States and conformations

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