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	hartrees
Energy at 0K	-516.019980
Energy at 298.15K	-516.028333
HF Energy	-515.692031
Nuclear repulsion energy	158.871459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3013	47.00
2	A'	3065	2959	40.27
3	A'	3041	2936	14.91
4	A'	3016	2912	36.90
5	A'	2505	2418	36.64
6	A'	1544	1490	7.30
7	A'	1531	1478	1.54
8	A'	1511	1459	1.42
9	A'	1458	1407	8.61
10	A'	1415	1365	3.92
11	A'	1338	1291	23.89
12	A'	1149	1109	8.17
13	A'	1056	1020	0.15
14	A'	939	906	2.53
15	A'	827	798	4.42
16	A'	701	677	1.65
17	A'	345	333	0.75
18	A'	223	215	2.83
19	A"	3144	3035	55.05
20	A"	3119	3011	42.81
21	A"	3093	2986	1.32
22	A"	1537	1484	9.96
23	A"	1345	1298	0.01
24	A"	1285	1241	0.18
25	A"	1098	1059	1.94
26	A"	900	869	0.00
27	A"	787	760	5.81
28	A"	236	228	0.06
29	A"	152	147	20.80
30	A"	95	92	8.63

Atom	x (Å)	y (Å)	z (Å)
H1	3.158	-0.968	0.000
H2	2.685	0.507	0.896
H3	2.685	0.507	-0.896
C4	2.469	-0.104	0.000
H5	0.797	-1.214	0.892
H6	0.797	-1.214	-0.892
C7	0.983	-0.586	0.000
H8	0.146	1.235	0.902
H9	0.146	1.235	-0.902
C10	0.000	0.616	0.000
H11	-2.425	1.169	0.000
S12	-1.794	-0.051	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7893	1.7893	1.1049	2.5355	2.5355	2.2074	3.8383	3.8383	3.5328	5.9774	5.0356
H2	1.7893		1.7910	1.1057	2.5547	3.1179	2.2119	2.6406	3.1942	2.8323	5.2294	4.6012
H3	1.7893	1.7910		1.1057	3.1179	2.5547	2.2119	3.1942	2.6406	2.8323	5.2294	4.6012
C4	1.1049	1.1057	1.1057		2.1958	2.1958	1.5615	2.8282	2.8282	2.5717	5.0563	4.2628
H5	2.5355	2.5547	3.1179	2.1958		1.7840	1.1066	2.5337	3.1044	2.1867	4.1054	2.9768
H6	2.5355	3.1179	2.5547	2.1958	1.7840		1.1066	3.1044	2.5337	2.1867	4.1054	2.9768
C7	2.2074	2.2119	2.2119	1.5615	1.1066	1.1066		2.1976	2.1976	1.5535	3.8336	2.8284
H8	3.8383	2.6406	3.1942	2.8282	2.5337	3.1044	2.1976		1.8035	1.1031	2.7254	2.4958
H9	3.8383	3.1942	2.6406	2.8282	3.1044	2.5337	2.1976	1.8035		1.1031	2.7254	2.4958
C10	3.5328	2.8323	2.8323	2.5717	2.1867	2.1867	1.5535	1.1031	1.1031		2.4869	1.9138
H11	5.9774	5.2294	5.2294	5.0563	4.1054	4.1054	3.8336	2.7254	2.7254	2.4869		1.3733
S12	5.0356	4.6012	4.6012	4.2628	2.9768	2.9768	2.8284	2.4958	2.4958	1.9138	1.3733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.084	H1	C4	H3	108.084
H1	C4	C7	110.599	H2	C4	H3	108.174
H2	C4	C7	110.895	H3	C4	C7	110.895
C4	C7	H5	109.592	C4	C7	H6	109.592
C4	C7	C10	111.294	H5	C7	H6	107.432
H5	C7	C10	109.424	H6	C7	C10	109.424
C7	C10	H8	110.481	C7	C10	H9	110.481
C7	C10	S12	108.874	H8	C10	H9	109.668
H8	C10	S12	108.644	H9	C10	S12	108.644
C10	S12	H11	96.949

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

using model chemistry: MP2/SDD

States and conformations

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