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	hartrees
Energy at 0K	-517.330875
Energy at 298.15K	-517.339394
HF Energy	-517.330875
Nuclear repulsion energy	162.837231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2990	33.58
2	A'	3075	2941	36.73
3	A'	3053	2920	12.08
4	A'	3041	2909	25.87
5	A'	2814	2692	7.84
6	A'	1506	1440	7.00
7	A'	1494	1429	1.36
8	A'	1485	1421	2.91
9	A'	1419	1357	2.53
10	A'	1387	1327	7.97
11	A'	1286	1230	31.39
12	A'	1146	1096	5.86
13	A'	1063	1017	0.05
14	A'	952	911	1.22
15	A'	875	837	4.45
16	A'	749	716	2.42
17	A'	359	344	0.56
18	A'	230	220	2.24
19	A"	3135	2998	38.91
20	A"	3115	2979	25.89
21	A"	3088	2953	0.62
22	A"	1507	1441	9.82
23	A"	1333	1275	0.00
24	A"	1252	1198	0.92
25	A"	1079	1032	5.15
26	A"	874	836	0.17
27	A"	751	718	4.94
28	A"	241	231	0.98
29	A"	210	201	20.87
30	A"	101	96	3.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.064	-1.066	0.000
H2	2.644	0.404	0.884
H3	2.644	0.404	-0.884
C4	2.405	-0.194	0.000
H5	0.729	-1.234	0.879
H6	0.729	-1.234	-0.879
C7	0.936	-0.615	0.000
H8	0.178	1.201	0.887
H9	0.178	1.201	-0.887
C10	0.000	0.590	0.000
H11	-2.319	1.240	0.000
S12	-1.743	0.025	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7660	1.7660	1.0924	2.5008	2.5008	2.1746	3.7754	3.7754	3.4825	5.8557	4.9296
H2	1.7660		1.7683	1.0939	2.5202	3.0755	2.1760	2.5912	3.1387	2.7938	5.1093	4.4913
H3	1.7660	1.7683		1.0939	3.0755	2.5202	2.1760	3.1387	2.5912	2.7938	5.1093	4.4913
C4	1.0924	1.0939	1.0939		2.1597	2.1597	1.5277	2.7738	2.7738	2.5297	4.9368	4.1545
H5	2.5008	2.5202	3.0755	2.1597		1.7571	1.0947	2.4968	3.0580	2.1516	4.0224	2.9102
H6	2.5008	3.0755	2.5202	2.1597	1.7571		1.0947	3.0580	2.4968	2.1516	4.0224	2.9102
C7	2.1746	2.1760	2.1760	1.5277	1.0947	1.0947		2.1589	2.1589	1.5260	3.7467	2.7555
H8	3.7754	2.5912	3.1387	2.7738	2.4968	3.0580	2.1589		1.7742	1.0920	2.6499	2.4211
H9	3.7754	3.1387	2.5912	2.7738	3.0580	2.4968	2.1589	1.7742		1.0920	2.6499	2.4211
C10	3.4825	2.7938	2.7938	2.5297	2.1516	2.1516	1.5260	1.0920	1.0920		2.4081	1.8325
H11	5.8557	5.1093	5.1093	4.9368	4.0224	4.0224	3.7467	2.6499	2.6499	2.4081		1.3441
S12	4.9296	4.4913	4.4913	4.1545	2.9102	2.9102	2.7555	2.4211	2.4211	1.8325	1.3441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.755	H1	C4	H3	107.755
H1	C4	C7	111.096	H2	C4	H3	107.845
H2	C4	C7	111.116	H3	C4	C7	111.116
C4	C7	H5	109.777	C4	C7	H6	109.777
C4	C7	C10	111.872	H5	C7	H6	106.749
H5	C7	C10	109.265	H6	C7	C10	109.265
C7	C10	H8	109.996	C7	C10	H9	109.996
C7	C10	S12	109.922	H8	C10	H9	108.657
H8	C10	S12	109.121	H9	C10	S12	109.121
C10	S12	H11	97.398

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

using model chemistry: wB97X-D/6-311G**

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	0.127
2	H	0.117
3	H	0.117
4	C	-0.323
5	H	0.140
6	H	0.140
7	C	-0.272
8	H	0.158
9	H	0.158
10	C	-0.388
11	H	0.072
12	S	-0.045

	x	y	z	Total
	1.371	1.169	0.000	1.802
CHELPG
AIM
ESP

	x	y	z
x	9.905	-0.234	0.000
y	-0.234	7.244	0.000
z	0.000	0.000	6.120

<r²>	157.988
(<r²>)^1/2	12.569

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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