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	hartrees
Energy at 0K	-516.460620
Energy at 298.15K	-516.469149
HF Energy	-515.796843
Nuclear repulsion energy	163.467117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3024	16.55
2	A'	3124	2951	24.40
3	A'	3110	2938	4.30
4	A'	3105	2932	13.55
5	A'	2786	2631	1.49
6	A'	1537	1452	4.32
7	A'	1522	1437	0.49
8	A'	1511	1427	3.35
9	A'	1432	1352	2.22
10	A'	1386	1309	2.68
11	A'	1281	1210	25.61
12	A'	1153	1089	4.49
13	A'	1081	1021	0.07
14	A'	951	898	1.79
15	A'	875	826	2.71
16	A'	767	725	1.38
17	A'	358	338	0.35
18	A'	225	213	2.08
19	A"	3201	3024	29.02
20	A"	3190	3013	0.28
21	A"	3161	2985	1.15
22	A"	1531	1446	7.23
23	A"	1340	1266	0.00
24	A"	1261	1191	0.35
25	A"	1082	1022	2.49
26	A"	879	830	0.00
27	A"	759	717	3.41
28	A"	253	239	0.45
29	A"	196	186	17.37
30	A"	109	103	4.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.050	-1.063	0.000
H2	2.626	0.405	0.883
H3	2.626	0.405	-0.883
C4	2.391	-0.193	0.000
H5	0.710	-1.231	0.878
H6	0.710	-1.231	-0.878
C7	0.924	-0.616	0.000
H8	0.179	1.207	0.887
H9	0.179	1.207	-0.887
C10	0.000	0.597	0.000
H11	-2.306	1.227	0.000
S12	-1.729	0.021	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7640	1.7640	1.0908	2.5045	2.5045	2.1725	3.7654	3.7654	3.4721	5.8242	4.8997
H2	1.7640		1.7650	1.0917	2.5189	3.0732	2.1719	2.5748	3.1241	2.7768	5.0769	4.4596
H3	1.7640	1.7650		1.0917	3.0732	2.5189	2.1719	3.1241	2.5748	2.7768	5.0769	4.4596
C4	1.0908	1.0917	1.0917		2.1615	2.1615	1.5267	2.7639	2.7639	2.5181	4.9066	4.1251
H5	2.5045	2.5189	3.0732	2.1615		1.7562	1.0932	2.4953	3.0563	2.1488	3.9883	2.8786
H6	2.5045	3.0732	2.5189	2.1615	1.7562		1.0932	3.0563	2.4953	2.1488	3.9883	2.8786
C7	2.1725	2.1719	2.1719	1.5267	1.0932	1.0932		2.1595	2.1595	1.5245	3.7180	2.7277
H8	3.7654	2.5748	3.1241	2.7639	2.4953	3.0563	2.1595		1.7735	1.0912	2.6385	2.4153
H9	3.7654	3.1241	2.5748	2.7639	3.0563	2.4953	2.1595	1.7735		1.0912	2.6385	2.4153
C10	3.4721	2.7768	2.7768	2.5181	2.1488	2.1488	1.5245	1.0912	1.0912		2.3901	1.8222
H11	5.8242	5.0769	5.0769	4.9066	3.9883	3.9883	3.7180	2.6385	2.6385	2.3901		1.3366
S12	4.8997	4.4596	4.4596	4.1251	2.8786	2.8786	2.7277	2.4153	2.4153	1.8222	1.3366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.858	H1	C4	H3	107.858
H1	C4	C7	111.098	H2	C4	H3	107.878
H2	C4	C7	111.002	H3	C4	C7	111.002
C4	C7	H5	110.081	C4	C7	H6	110.081
C4	C7	C10	111.234	H5	C7	H6	106.878
H5	C7	C10	109.231	H6	C7	C10	109.231
C7	C10	H8	110.199	C7	C10	H9	110.199
C7	C10	S12	108.862	H8	C10	H9	108.712
H8	C10	S12	109.427	H9	C10	S12	109.427
C10	S12	H11	97.145

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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