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	hartrees
Energy at 0K	-517.414051
Energy at 298.15K	-517.422448
Nuclear repulsion energy	162.513608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2989	32.54
2	A'	3050	2951	33.73
3	A'	3025	2927	18.52
4	A'	3023	2925	14.75
5	A'	2677	2590	3.84
6	A'	1510	1461	6.25
7	A'	1495	1446	0.53
8	A'	1488	1439	3.02
9	A'	1414	1368	2.16
10	A'	1375	1330	1.06
11	A'	1268	1227	25.87
12	A'	1130	1093	3.38
13	A'	1039	1005	0.03
14	A'	934	904	1.67
15	A'	842	815	2.42
16	A'	723	699	2.96
17	A'	349	338	0.43
18	A'	222	214	1.86
19	A"	3100	2999	30.81
20	A"	3081	2981	21.74
21	A"	3050	2951	1.67
22	A"	1498	1449	7.61
23	A"	1327	1284	0.09
24	A"	1246	1205	0.45
25	A"	1064	1030	2.18
26	A"	871	842	0.02
27	A"	751	726	3.22
28	A"	226	218	0.23
29	A"	176	171	11.11
30	A"	100	97	3.46

Atom	x (Å)	y (Å)	z (Å)
H1	3.069	-1.050	0.000
H2	2.651	0.417	0.882
H3	2.651	0.417	-0.882
C4	2.411	-0.180	0.000
H5	0.737	-1.224	0.876
H6	0.737	-1.224	-0.876
C7	0.942	-0.604	0.000
H8	0.165	1.208	0.885
H9	0.165	1.208	-0.885
C10	0.000	0.595	0.000
H11	-2.332	1.222	0.000
S12	-1.748	0.010	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7618	1.7618	1.0904	2.4971	2.4971	2.1725	3.7839	3.7839	3.4820	5.8592	4.9319
H2	1.7618		1.7632	1.0915	2.5218	3.0736	2.1771	2.6097	3.1512	2.7998	5.1245	4.5051
H3	1.7618	1.7632		1.0915	3.0736	2.5218	2.1771	3.1512	2.6097	2.7998	5.1245	4.5051
C4	1.0904	1.0915	1.0915		2.1589	2.1589	1.5288	2.7855	2.7855	2.5330	4.9463	4.1636
H5	2.4971	2.5218	3.0736	2.1589		1.7512	1.0924	2.4988	3.0566	2.1490	4.0206	2.9091
H6	2.4971	3.0736	2.5218	2.1589	1.7512		1.0924	3.0566	2.4988	2.1490	4.0206	2.9091
C7	2.1725	2.1771	2.1771	1.5288	1.0924	1.0924		2.1617	2.1617	1.5252	3.7492	2.7596
H8	3.7839	2.6097	3.1512	2.7855	2.4988	3.0566	2.1617		1.7695	1.0890	2.6489	2.4239
H9	3.7839	3.1512	2.6097	2.7855	3.0566	2.4988	2.1617	1.7695		1.0890	2.6489	2.4239
C10	3.4820	2.7998	2.7998	2.5330	2.1490	2.1490	1.5252	1.0890	1.0890		2.4148	1.8430
H11	5.8592	5.1245	5.1245	4.9463	4.0206	4.0206	3.7492	2.6489	2.6489	2.4148		1.3449
S12	4.9319	4.5051	4.5051	4.1636	2.9091	2.9091	2.7596	2.4239	2.4239	1.8430	1.3449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.697	H1	C4	H3	107.697
H1	C4	C7	110.979	H2	C4	H3	107.733
H2	C4	C7	111.282	H3	C4	C7	111.282
C4	C7	H5	109.782	C4	C7	H6	109.782
C4	C7	C10	112.073	H5	C7	H6	106.549
H5	C7	C10	109.250	H6	C7	C10	109.250
C7	C10	H8	110.447	C7	C10	H9	110.447
C7	C10	S12	109.671	H8	C10	H9	108.662
H8	C10	S12	108.785	H9	C10	S12	108.785
C10	S12	H11	97.252

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.170
2	H	0.196
3	H	0.196
4	C	-0.706
5	H	0.189
6	H	0.189
7	C	-0.141
8	H	0.205
9	H	0.205
10	C	-0.303
11	H	0.047
12	S	-0.247

	x	y	z	Total
	1.389	0.948	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	11.508	-0.220	0.000
y	-0.220	8.434	0.000
z	0.000	0.000	8.054

<r²>	158.998
(<r²>)^1/2	12.609

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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