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	hartrees
Energy at 0K	-514.350579
Energy at 298.15K	-514.358802
Nuclear repulsion energy	159.586229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3030	24.69
2	A'	3017	2990	22.25
3	A'	2993	2966	5.88
4	A'	2980	2953	18.35
5	A'	2393	2371	39.77
6	A'	1523	1509	8.01
7	A'	1505	1492	3.96
8	A'	1481	1468	3.42
9	A'	1411	1398	9.15
10	A'	1343	1330	2.77
11	A'	1246	1235	29.07
12	A'	1116	1106	9.07
13	A'	1015	1006	1.17
14	A'	918	909	5.12
15	A'	797	790	5.85
16	A'	680	674	5.28
17	A'	340	337	1.35
18	A'	219	217	3.70
19	A"	3086	3058	25.98
20	A"	3056	3028	20.36
21	A"	3027	2999	0.00
22	A"	1519	1505	10.88
23	A"	1325	1313	0.02
24	A"	1238	1227	0.04
25	A"	1052	1042	2.86
26	A"	859	851	0.04
27	A"	750	743	7.92
28	A"	241	239	0.00
29	A"	124	123	7.93
30	A"	87	86	23.44

Atom	x (Å)	y (Å)	z (Å)
H1	3.160	-0.886	0.000
H2	2.642	0.575	0.896
H3	2.642	0.575	-0.896
C4	2.448	-0.042	0.000
H5	0.810	-1.185	0.893
H6	0.810	-1.185	-0.893
C7	0.990	-0.559	0.000
H8	0.122	1.234	0.904
H9	0.122	1.234	-0.904
C10	0.000	0.617	0.000
H11	-2.434	1.125	0.000
S12	-1.781	-0.099	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7902	1.7902	1.1040	2.5317	2.5317	2.1950	3.8134	3.8134	3.4992	5.9446	5.0039
H2	1.7902		1.7915	1.1048	2.5406	3.1071	2.1952	2.6049	3.1664	2.7903	5.1839	4.5636
H3	1.7902	1.7915		1.1048	3.1071	2.5406	2.1952	3.1664	2.6049	2.7903	5.1839	4.5636
C4	1.1040	1.1048	1.1048		2.1882	2.1882	1.5476	2.8032	2.8032	2.5355	5.0199	4.2303
H5	2.5317	2.5406	3.1071	2.1882		1.7858	1.1054	2.5152	3.0913	2.1680	4.0815	2.9485
H6	2.5317	3.1071	2.5406	2.1882	1.7858		1.1054	3.0913	2.5152	2.1680	4.0815	2.9485
C7	2.1950	2.1952	2.1952	1.5476	1.1054	1.1054		2.1874	2.1874	1.5366	3.8153	2.8091
H8	3.8134	2.6049	3.1664	2.8032	2.5152	3.0913	2.1874		1.8085	1.1017	2.7134	2.4936
H9	3.8134	3.1664	2.6049	2.8032	3.0913	2.5152	2.1874	1.8085		1.1017	2.7134	2.4936
C10	3.4992	2.7903	2.7903	2.5355	2.1680	2.1680	1.5366	1.1017	1.1017		2.4864	1.9198
H11	5.9446	5.1839	5.1839	5.0199	4.0815	4.0815	3.8153	2.7134	2.7134	2.4864		1.3871
S12	5.0039	4.5636	4.5636	4.2303	2.9485	2.9485	2.8091	2.4936	2.4936	1.9198	1.3871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.286	H1	C4	H3	108.286
H1	C4	C7	110.635	H2	C4	H3	108.343
H2	C4	C7	110.603	H3	C4	C7	110.603
C4	C7	H5	110.018	C4	C7	H6	110.018
C4	C7	C10	110.588	H5	C7	H6	107.760
H5	C7	C10	109.200	H6	C7	C10	109.200
C7	C10	H8	110.934	C7	C10	H9	110.934
C7	C10	S12	108.213	H8	C10	H9	110.322
H8	C10	S12	108.165	H9	C10	S12	108.165
C10	S12	H11	96.172

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

using model chemistry: PBEPBE/3-21G

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	0.212
2	H	0.205
3	H	0.205
4	C	-0.593
5	H	0.226
6	H	0.226
7	C	-0.417
8	H	0.240
9	H	0.240
10	C	-0.620
11	H	0.086
12	S	-0.010

	x	y	z	Total
	1.475	1.489	0.000	2.096
CHELPG
AIM
ESP

	x	y	z
x	9.248	-0.250	0.000
y	-0.250	6.458	0.000
z	0.000	0.000	5.141

<r²>	163.101
(<r²>)^1/2	12.771

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

using model chemistry: PBEPBE/3-21G

States and conformations

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