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	hartrees
Energy at 0K	-516.967223
Energy at 298.15K	-516.975512
Nuclear repulsion energy	161.725748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3025	26.39
2	A'	2995	2954	45.32
3	A'	2982	2942	9.12
4	A'	2980	2939	12.71
5	A'	2630	2594	16.87
6	A'	1473	1453	4.31
7	A'	1458	1438	0.97
8	A'	1450	1430	2.81
9	A'	1374	1355	1.81
10	A'	1335	1317	3.79
11	A'	1230	1214	33.20
12	A'	1107	1092	4.81
13	A'	1035	1021	0.13
14	A'	913	900	3.45
15	A'	826	815	2.84
16	A'	718	708	2.71
17	A'	342	338	0.55
18	A'	214	211	2.47
19	A"	3062	3020	54.87
20	A"	3050	3008	0.22
21	A"	3019	2978	1.30
22	A"	1462	1442	7.59
23	A"	1289	1271	0.00
24	A"	1209	1193	0.32
25	A"	1038	1024	3.09
26	A"	847	835	0.00
27	A"	736	726	4.84
28	A"	229	226	0.26
29	A"	165	163	17.61
30	A"	103	102	5.62

Atom	x (Å)	y (Å)	z (Å)
H1	3.083	-1.060	0.000
H2	2.659	0.422	0.890
H3	2.659	0.422	-0.890
C4	2.416	-0.183	0.000
H5	0.733	-1.236	0.885
H6	0.733	-1.236	-0.885
C7	0.943	-0.609	0.000
H8	0.175	1.218	0.895
H9	0.175	1.218	-0.895
C10	0.000	0.597	0.000
H11	-2.331	1.240	0.000
S12	-1.753	0.011	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7800	1.7800	1.1018	2.5180	2.5180	2.1869	3.8011	3.8011	3.5005	5.8829	4.9533
H2	1.7800		1.7806	1.1032	2.5414	3.1000	2.1905	2.6082	3.1604	2.8092	5.1345	4.5189
H3	1.7800	1.7806		1.1032	3.1000	2.5414	2.1905	3.1604	2.6082	2.8092	5.1345	4.5189
C4	1.1018	1.1032	1.1032		2.1742	2.1742	1.5334	2.7904	2.7904	2.5392	4.9563	4.1734
H5	2.5180	2.5414	3.1000	2.1742		1.7698	1.1047	2.5170	3.0824	2.1638	4.0375	2.9183
H6	2.5180	3.1000	2.5414	2.1742	1.7698		1.1047	3.0824	2.5170	2.1638	4.0375	2.9183
C7	2.1869	2.1905	2.1905	1.5334	1.1047	1.1047		2.1750	2.1750	1.5318	3.7608	2.7666
H8	3.8011	2.6082	3.1604	2.7904	2.5170	3.0824	2.1750		1.7890	1.1027	2.6614	2.4438
H9	3.8011	3.1604	2.6082	2.7904	3.0824	2.5170	2.1750	1.7890		1.1027	2.6614	2.4438
C10	3.5005	2.8092	2.8092	2.5392	2.1638	2.1638	1.5318	1.1027	1.1027		2.4183	1.8480
H11	5.8829	5.1345	5.1345	4.9563	4.0375	4.0375	3.7608	2.6614	2.6614	2.4183		1.3578
S12	4.9533	4.5189	4.5189	4.1734	2.9183	2.9183	2.7666	2.4438	2.4438	1.8480	1.3578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.652	H1	C4	H3	107.652
H1	C4	C7	111.116	H2	C4	H3	107.605
H2	C4	C7	111.315	H3	C4	C7	111.315
C4	C7	H5	109.944	C4	C7	H6	109.944
C4	C7	C10	111.868	H5	C7	H6	106.451
H5	C7	C10	109.241	H6	C7	C10	109.241
C7	C10	H8	110.226	C7	C10	H9	110.226
C7	C10	S12	109.527	H8	C10	H9	108.419
H8	C10	S12	109.208	H9	C10	S12	109.208
C10	S12	H11	96.745

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	H	0.128
2	H	0.124
3	H	0.124
4	C	-0.370
5	H	0.135
6	H	0.135
7	C	-0.222
8	H	0.151
9	H	0.151
10	C	-0.363
11	H	0.072
12	S	-0.064

	x	y	z	Total
	1.373	1.178	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	9.514	-0.341	0.000
y	-0.341	6.850	0.000
z	0.000	0.000	6.005

<r²>	159.377
(<r²>)^1/2	12.624

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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