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	hartrees
Energy at 0K	-517.038029
Energy at 298.15K	-517.046272
HF Energy	-517.038029
Nuclear repulsion energy	162.452097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3006	27.12
2	A'	2980	2944	44.13
3	A'	2967	2931	17.92
4	A'	2963	2927	5.38
5	A'	2623	2591	4.56
6	A'	1456	1438	6.69
7	A'	1441	1424	0.73
8	A'	1432	1415	2.55
9	A'	1359	1343	3.08
10	A'	1320	1304	1.19
11	A'	1215	1200	22.90
12	A'	1100	1087	3.62
13	A'	1029	1016	0.01
14	A'	907	896	2.86
15	A'	822	812	1.83
16	A'	719	710	1.65
17	A'	341	337	0.32
18	A'	211	209	1.78
19	A"	3039	3002	50.18
20	A"	3027	2990	0.14
21	A"	2994	2958	1.28
22	A"	1445	1427	8.61
23	A"	1279	1264	0.07
24	A"	1199	1185	0.55
25	A"	1025	1012	3.04
26	A"	840	830	0.00
27	A"	729	720	3.85
28	A"	218	216	0.22
29	A"	158	156	11.26
30	A"	97	96	4.50

Atom	x (Å)	y (Å)	z (Å)
H1	3.067	-1.080	0.000
H2	2.653	0.400	0.888
H3	2.653	0.400	-0.888
C4	2.408	-0.201	0.000
H5	0.719	-1.238	0.882
H6	0.719	-1.238	-0.882
C7	0.934	-0.615	0.000
H8	0.178	1.212	0.892
H9	0.178	1.212	-0.892
C10	0.000	0.595	0.000
H11	-2.321	1.249	0.000
S12	-1.744	0.025	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7747	1.7747	1.0984	2.5136	2.5136	2.1836	3.7938	3.7938	3.4950	5.8697	4.9364
H2	1.7747		1.7758	1.0996	2.5340	3.0911	2.1848	2.6044	3.1544	2.8043	5.1231	4.5010
H3	1.7747	1.7758		1.0996	3.0911	2.5340	2.1848	3.1544	2.6044	2.8043	5.1231	4.5010
C4	1.0984	1.0996	1.0996		2.1696	2.1696	1.5316	2.7865	2.7865	2.5366	4.9464	4.1584
H5	2.5136	2.5340	3.0911	2.1696		1.7646	1.1011	2.5084	3.0724	2.1576	4.0249	2.9050
H6	2.5136	3.0911	2.5340	2.1696	1.7646		1.1011	3.0724	2.5084	2.1576	4.0249	2.9050
C7	2.1836	2.1848	2.1848	1.5316	1.1011	1.1011		2.1686	2.1686	1.5286	3.7503	2.7531
H8	3.7938	2.6044	3.1544	2.7865	2.5084	3.0724	2.1686		1.7837	1.0987	2.6537	2.4285
H9	3.7938	3.1544	2.6044	2.7865	3.0724	2.5084	2.1686	1.7837		1.0987	2.6537	2.4285
C10	3.4950	2.8043	2.8043	2.5366	2.1576	2.1576	1.5286	1.0987	1.0987		2.4110	1.8346
H11	5.8697	5.1231	5.1231	4.9464	4.0249	4.0249	3.7503	2.6537	2.6537	2.4110		1.3525
S12	4.9364	4.5010	4.5010	4.1584	2.9050	2.9050	2.7531	2.4285	2.4285	1.8346	1.3525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.684	H1	C4	H3	107.684
H1	C4	C7	111.180	H2	C4	H3	107.703
H2	C4	C7	111.207	H3	C4	C7	111.207
C4	C7	H5	109.918	C4	C7	H6	109.918
C4	C7	C10	111.972	H5	C7	H6	106.510
H5	C7	C10	109.184	H6	C7	C10	109.184
C7	C10	H8	110.185	C7	C10	H9	110.185
C7	C10	S12	109.552	H8	C10	H9	108.529
H8	C10	S12	109.182	H9	C10	S12	109.182
C10	S12	H11	97.152

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

using model chemistry: PBEPBE/Def2TZVPP

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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Number	Element	Mulliken
1	H	0.086
2	H	0.078
3	H	0.078
4	C	-0.261
5	H	0.075
6	H	0.075
7	C	-0.095
8	H	0.095
9	H	0.095
10	C	-0.120
11	H	0.099
12	S	-0.205

	x	y	z	Total
	1.295	0.946	0.000	1.604
CHELPG
AIM
ESP

	x	y	z
x	11.186	-0.306	0.000
y	-0.306	8.046	0.000
z	0.000	0.000	7.122

<r²>	158.421
(<r²>)^1/2	12.587

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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