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	hartrees
Energy at 0K	-511.503784
Energy at 298.15K	-511.512064
Nuclear repulsion energy	160.788658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3105	2.24
2	A'	3340	2981	4.75
3	A'	3311	2954	2.54
4	A'	3303	2948	5.32
5	A'	2957	2639	28.36
6	A'	1698	1516	2.29
7	A'	1686	1505	0.46
8	A'	1670	1490	1.48
9	A'	1577	1407	0.30
10	A'	1518	1355	1.10
11	A'	1402	1251	24.24
12	A'	1228	1096	5.99
13	A'	1133	1011	0.01
14	A'	1057	943	2.26
15	A'	972	868	2.36
16	A'	853	761	1.43
17	A'	370	330	0.16
18	A'	231	206	1.16
19	A"	3481	3106	4.26
20	A"	3445	3074	4.02
21	A"	3409	3043	6.17
22	A"	1687	1506	3.72
23	A"	1429	1275	0.01
24	A"	1359	1213	0.11
25	A"	1164	1039	0.18
26	A"	944	842	0.63
27	A"	800	714	4.98
28	A"	222	198	0.77
29	A"	183	164	9.78
30	A"	103	92	0.72

Atom	x (Å)	y (Å)	z (Å)
H1	3.064	-1.176	0.000
H2	2.683	0.322	0.892
H3	2.683	0.322	-0.892
C4	2.435	-0.273	0.000
H5	0.707	-1.277	0.889
H6	0.707	-1.277	-0.889
C7	0.927	-0.660	0.000
H8	0.227	1.210	0.890
H9	0.227	1.210	-0.890
C10	0.000	0.595	0.000
H11	-2.233	1.362	0.000
S12	-1.765	0.083	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7846	1.7846	1.1008	2.5207	2.5207	2.1982	3.8119	3.8119	3.5389	5.8740	4.9902
H2	1.7846		1.7841	1.1008	2.5420	3.1038	2.2012	2.6116	3.1616	2.8409	5.1042	4.5431
H3	1.7846	1.7841		1.1008	3.1038	2.5420	2.2012	3.1616	2.6116	2.8409	5.1042	4.5431
C4	1.1008	1.1008	1.1008		2.1866	2.1866	1.5563	2.8040	2.8040	2.5846	4.9460	4.2144
H5	2.5207	2.5420	3.1038	2.1866		1.7780	1.1041	2.5330	3.0953	2.1897	4.0501	2.9583
H6	2.5207	3.1038	2.5420	2.1866	1.7780		1.1041	3.0953	2.5330	2.1897	4.0501	2.9583
C7	2.1982	2.2012	2.2012	1.5563	1.1041	1.1041		2.1862	2.1862	1.5604	3.7521	2.7926
H8	3.8119	2.6116	3.1616	2.8040	2.5330	3.0953	2.1862		1.7799	1.1055	2.6213	2.4559
H9	3.8119	3.1616	2.6116	2.8040	3.0953	2.5330	2.1862	1.7799		1.1055	2.6213	2.4559
C10	3.5389	2.8409	2.8409	2.5846	2.1897	2.1897	1.5604	1.1055	1.1055		2.3615	1.8375
H11	5.8740	5.1042	5.1042	4.9460	4.0501	4.0501	3.7521	2.6213	2.6213	2.3615		1.3622
S12	4.9902	4.5431	4.5431	4.2144	2.9583	2.9583	2.7926	2.4559	2.4559	1.8375	1.3622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.309	H1	C4	H3	108.309
H1	C4	C7	110.466	H2	C4	H3	108.267
H2	C4	C7	110.702	H3	C4	C7	110.702
C4	C7	H5	109.375	C4	C7	H6	109.375
C4	C7	C10	112.045	H5	C7	H6	107.252
H5	C7	C10	109.337	H6	C7	C10	109.337
C7	C10	H8	108.984	C7	C10	H9	108.984
C7	C10	S12	110.278	H8	C10	H9	107.224
H8	C10	S12	110.648	H9	C10	S12	110.648
C10	S12	H11	93.948

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

using model chemistry: B3LYP/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	0.074
2	H	0.072
3	H	0.072
4	C	-0.218
5	H	0.071
6	H	0.071
7	C	-0.129
8	H	0.069
9	H	0.069
10	C	-0.212
11	H	-0.028
12	S	0.089

	x	y	z	Total
	0.539	0.732	0.000	0.909
CHELPG
AIM
ESP

	x	y	z
x	4.709	-0.366	0.000
y	-0.366	3.454	0.000
z	0.000	0.000	2.455

<r²>	159.472
(<r²>)^1/2	12.628

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

using model chemistry: B3LYP/STO-3G

States and conformations

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