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	hartrees
Energy at 0K	-511.357676
Energy at 298.15K	-511.365804
Nuclear repulsion energy	159.330774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3119	3.80
2	A'	3233	2992	6.91
3	A'	3209	2969	3.65
4	A'	3190	2951	7.75
5	A'	2839	2627	36.12
6	A'	1654	1530	1.90
7	A'	1640	1517	0.47
8	A'	1624	1503	1.60
9	A'	1529	1415	0.32
10	A'	1463	1353	0.79
11	A'	1356	1254	27.50
12	A'	1185	1097	5.59
13	A'	1084	1003	0.01
14	A'	1023	946	2.44
15	A'	927	858	2.28
16	A'	816	755	1.02
17	A'	356	330	0.14
18	A'	224	207	1.05
19	A"	3374	3121	6.68
20	A"	3334	3085	5.71
21	A"	3292	3046	8.88
22	A"	1644	1521	3.46
23	A"	1387	1283	0.03
24	A"	1317	1219	0.07
25	A"	1126	1042	0.28
26	A"	916	848	0.55
27	A"	778	720	5.05
28	A"	213	197	0.41
29	A"	167	155	8.54
30	A"	100	92	0.69

Atom	x (Å)	y (Å)	z (Å)
H1	3.091	-1.182	0.000
H2	2.709	0.327	0.899
H3	2.709	0.327	-0.899
C4	2.458	-0.272	0.000
H5	0.718	-1.285	0.896
H6	0.718	-1.285	-0.896
C7	0.938	-0.663	0.000
H8	0.228	1.222	0.897
H9	0.228	1.222	-0.897
C10	0.000	0.601	0.000
H11	-2.250	1.374	0.000
S12	-1.782	0.080	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7975	1.7975	1.1088	2.5390	2.5390	2.2152	3.8446	3.8446	3.5685	5.9213	5.0341
H2	1.7975		1.7972	1.1087	2.5618	3.1277	2.2192	2.6373	3.1905	2.8669	5.1473	4.5868
H3	1.7975	1.7972		1.1087	3.1277	2.5618	2.2192	3.1905	2.6373	2.8669	5.1473	4.5868
C4	1.1088	1.1087	1.1087		2.2038	2.2038	1.5698	2.8299	2.8299	2.6081	4.9874	4.2547
H5	2.5390	2.5618	3.1277	2.2038		1.7916	1.1123	2.5538	3.1203	2.2077	4.0840	2.9856
H6	2.5390	3.1277	2.5618	2.2038	1.7916		1.1123	3.1203	2.5538	2.2077	4.0840	2.9856
C7	2.2152	2.2192	2.2192	1.5698	1.1123	1.1123		2.2047	2.2047	1.5739	3.7830	2.8195
H8	3.8446	2.6373	3.1905	2.8299	2.5538	3.1203	2.2047		1.7940	1.1142	2.6397	2.4798
H9	3.8446	3.1905	2.6373	2.8299	3.1203	2.5538	2.2047	1.7940		1.1142	2.6397	2.4798
C10	3.5685	2.8669	2.8669	2.6081	2.2077	2.2077	1.5739	1.1142	1.1142		2.3793	1.8572
H11	5.9213	5.1473	5.1473	4.9874	4.0840	4.0840	3.7830	2.6397	2.6397	2.3793		1.3762
S12	5.0341	4.5868	4.5868	4.2547	2.9856	2.9856	2.8195	2.4798	2.4798	1.8572	1.3762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.312	H1	C4	H3	108.312
H1	C4	C7	110.397	H2	C4	H3	108.292
H2	C4	C7	110.721	H3	C4	C7	110.721
C4	C7	H5	109.319	C4	C7	H6	109.319
C4	C7	C10	112.122	H5	C7	H6	107.282
H5	C7	C10	109.339	H6	C7	C10	109.339
C7	C10	H8	109.003	C7	C10	H9	109.003
C7	C10	S12	110.245	H8	C10	H9	107.242
H8	C10	S12	110.638	H9	C10	S12	110.638
C10	S12	H11	93.565

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

using model chemistry: BLYP/STO-3G

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	0.072
2	H	0.070
3	H	0.070
4	C	-0.212
5	H	0.069
6	H	0.069
7	C	-0.127
8	H	0.067
9	H	0.067
10	C	-0.206
11	H	-0.030
12	S	0.091

	x	y	z	Total
	0.500	0.670	0.000	0.836
CHELPG
AIM
ESP

	x	y	z
x	4.904	-0.374	0.000
y	-0.374	3.543	0.000
z	0.000	0.000	2.496

<r²>	162.068
(<r²>)^1/2	12.731

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

using model chemistry: BLYP/STO-3G

States and conformations

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