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	hartrees
Energy at 0K	-516.955214
Energy at 298.15K	-516.963568
Nuclear repulsion energy	161.696222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3013	28.24
2	A'	2995	2946	46.07
3	A'	2982	2933	16.62
4	A'	2980	2931	7.26
5	A'	2615	2572	25.98
6	A'	1490	1466	4.80
7	A'	1475	1451	0.79
8	A'	1467	1442	3.24
9	A'	1390	1367	2.23
10	A'	1346	1324	4.27
11	A'	1245	1224	34.49
12	A'	1115	1097	5.06
13	A'	1040	1023	0.15
14	A'	920	905	3.30
15	A'	834	820	2.86
16	A'	721	709	2.78
17	A'	344	338	0.52
18	A'	217	214	2.55
19	A"	3059	3008	58.52
20	A"	3046	2996	0.33
21	A"	3015	2966	1.30
22	A"	1482	1457	8.17
23	A"	1299	1278	0.00
24	A"	1220	1200	0.38
25	A"	1048	1030	3.36
26	A"	854	840	0.00
27	A"	741	729	4.94
28	A"	241	237	0.35
29	A"	189	185	19.79
30	A"	107	105	3.86

Atom	x (Å)	y (Å)	z (Å)
H1	3.081	-1.064	0.000
H2	2.660	0.420	0.892
H3	2.660	0.420	-0.892
C4	2.416	-0.184	0.000
H5	0.731	-1.236	0.886
H6	0.731	-1.236	-0.886
C7	0.942	-0.609	0.000
H8	0.177	1.220	0.895
H9	0.177	1.220	-0.895
C10	0.000	0.598	0.000
H11	-2.331	1.243	0.000
S12	-1.752	0.012	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7822	1.7822	1.1031	2.5172	2.5172	2.1868	3.8018	3.8018	3.5012	5.8837	4.9516
H2	1.7822		1.7834	1.1045	2.5419	3.1020	2.1919	2.6086	3.1618	2.8108	5.1364	4.5194
H3	1.7822	1.7834		1.1045	3.1020	2.5419	2.1919	3.1618	2.6086	2.8108	5.1364	4.5194
C4	1.1031	1.1045	1.1045		2.1747	2.1747	1.5337	2.7904	2.7904	2.5395	4.9571	4.1726
H5	2.5172	2.5419	3.1020	2.1747		1.7725	1.1058	2.5178	3.0841	2.1646	4.0386	2.9173
H6	2.5172	3.1020	2.5419	2.1747	1.7725		1.1058	3.0841	2.5178	2.1646	4.0386	2.9173
C7	2.1868	2.1919	2.1919	1.5337	1.1058	1.1058		2.1755	2.1755	1.5318	3.7612	2.7650
H8	3.8018	2.6086	3.1618	2.7904	2.5178	3.0841	2.1755		1.7899	1.1038	2.6631	2.4455
H9	3.8018	3.1618	2.6086	2.7904	3.0841	2.5178	2.1755	1.7899		1.1038	2.6631	2.4455
C10	3.5012	2.8108	2.8108	2.5395	2.1646	2.1646	1.5318	1.1038	1.1038		2.4188	1.8477
H11	5.8837	5.1364	5.1364	4.9571	4.0386	4.0386	3.7612	2.6631	2.6631	2.4188		1.3603
S12	4.9516	4.5194	4.5194	4.1726	2.9173	2.9173	2.7650	2.4455	2.4455	1.8477	1.3603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.664	H1	C4	H3	107.664
H1	C4	C7	111.004	H2	C4	H3	107.677
H2	C4	C7	111.326	H3	C4	C7	111.326
C4	C7	H5	109.892	C4	C7	H6	109.892
C4	C7	C10	111.874	H5	C7	H6	106.544
H5	C7	C10	109.245	H6	C7	C10	109.245
C7	C10	H8	110.206	C7	C10	H9	110.206
C7	C10	S12	109.451	H8	C10	H9	108.350
H8	C10	S12	109.302	H9	C10	S12	109.302
C10	S12	H11	96.696

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

using model chemistry: PBEPBEultrafine/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	0.167
2	H	0.161
3	H	0.161
4	C	-0.485
5	H	0.171
6	H	0.171
7	C	-0.292
8	H	0.186
9	H	0.186
10	C	-0.432
11	H	0.103
12	S	-0.095

	x	y	z	Total
	1.380	1.191	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	9.386	-0.335	0.000
y	-0.335	6.772	0.000
z	0.000	0.000	5.929

<r²>	159.385
(<r²>)^1/2	12.625

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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