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	hartrees
Energy at 0K	-516.972671
Energy at 298.15K	-516.980940
Nuclear repulsion energy	161.634490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3023	28.81
2	A'	2990	2955	45.01
3	A'	2976	2942	9.60
4	A'	2973	2939	21.80
5	A'	2629	2599	13.85
6	A'	1463	1446	7.59
7	A'	1450	1433	1.90
8	A'	1441	1425	2.47
9	A'	1366	1350	3.60
10	A'	1329	1314	5.01
11	A'	1230	1216	32.84
12	A'	1103	1091	4.90
13	A'	1031	1020	0.06
14	A'	910	900	3.18
15	A'	825	815	3.50
16	A'	716	707	1.96
17	A'	343	339	0.55
18	A'	214	212	2.55
19	A"	3054	3019	51.74
20	A"	3043	3008	0.60
21	A"	3012	2978	1.52
22	A"	1453	1437	10.87
23	A"	1283	1269	0.04
24	A"	1203	1190	0.80
25	A"	1035	1024	3.47
26	A"	846	836	0.01
27	A"	735	727	4.16
28	A"	226	223	0.12
29	A"	156	154	15.71
30	A"	102	101	6.07

Atom	x (Å)	y (Å)	z (Å)
H1	3.084	-1.064	0.000
H2	2.662	0.419	0.891
H3	2.662	0.419	-0.891
C4	2.418	-0.185	0.000
H5	0.733	-1.237	0.886
H6	0.733	-1.237	-0.886
C7	0.943	-0.610	0.000
H8	0.176	1.217	0.895
H9	0.176	1.217	-0.895
C10	0.000	0.598	0.000
H11	-2.331	1.242	0.000
S12	-1.754	0.013	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7809	1.7809	1.1025	2.5179	2.5179	2.1881	3.8025	3.8025	3.5029	5.8852	4.9560
H2	1.7809		1.7824	1.1039	2.5419	3.1015	2.1923	2.6104	3.1633	2.8126	5.1379	4.5229
H3	1.7809	1.7824		1.1039	3.1015	2.5419	2.1923	3.1633	2.6104	2.8126	5.1379	4.5229
C4	1.1025	1.1039	1.1039		2.1749	2.1749	1.5348	2.7918	2.7918	2.5416	4.9588	4.1767
H5	2.5179	2.5419	3.1015	2.1749		1.7715	1.1053	2.5165	3.0831	2.1650	4.0395	2.9209
H6	2.5179	3.1015	2.5419	2.1749	1.7715		1.1053	3.0831	2.5165	2.1650	4.0395	2.9209
C7	2.1881	2.1923	2.1923	1.5348	1.1053	1.1053		2.1747	2.1747	1.5324	3.7617	2.7682
H8	3.8025	2.6104	3.1633	2.7918	2.5165	3.0831	2.1747		1.7910	1.1031	2.6624	2.4450
H9	3.8025	3.1633	2.6104	2.7918	3.0831	2.5165	2.1747	1.7910		1.1031	2.6624	2.4450
C10	3.5029	2.8126	2.8126	2.5416	2.1650	2.1650	1.5324	1.1031	1.1031		2.4183	1.8488
H11	5.8852	5.1379	5.1379	4.9588	4.0395	4.0395	3.7617	2.6624	2.6624	2.4183		1.3578
S12	4.9560	4.5229	4.5229	4.1767	2.9209	2.9209	2.7682	2.4450	2.4450	1.8488	1.3578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.638	H1	C4	H3	107.638
H1	C4	C7	111.064	H2	C4	H3	107.681
H2	C4	C7	111.318	H3	C4	C7	111.318
C4	C7	H5	109.861	C4	C7	H6	109.861
C4	C7	C10	111.917	H5	C7	H6	106.526
H5	C7	C10	109.262	H6	C7	C10	109.262
C7	C10	H8	110.139	C7	C10	H9	110.139
C7	C10	S12	109.554	H8	C10	H9	108.535
H8	C10	S12	109.224	H9	C10	S12	109.224
C10	S12	H11	96.710

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

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

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	0.176
2	H	0.171
3	H	0.171
4	C	-0.639
5	H	0.183
6	H	0.183
7	C	-0.154
8	H	0.201
9	H	0.201
10	C	-0.505
11	H	0.077
12	S	-0.064

	x	y	z	Total
	1.381	1.168	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	10.640	-0.173	0.000
y	-0.173	7.714	0.000
z	0.000	0.000	7.481

<r²>	160.138
(<r²>)^1/2	12.655

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

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

States and conformations

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