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	hartrees
Energy at 0K	-515.785304
Energy at 298.15K	-515.794012
Nuclear repulsion energy	163.135199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	2936	51.38
2	A'	3220	2906	40.97
3	A'	3193	2882	13.88
4	A'	3180	2870	33.17
5	A'	2890	2609	18.33
6	A'	1638	1478	2.83
7	A'	1624	1466	0.95
8	A'	1622	1464	4.03
9	A'	1552	1401	0.53
10	A'	1515	1367	7.19
11	A'	1401	1265	38.69
12	A'	1227	1108	5.91
13	A'	1114	1005	0.08
14	A'	1018	919	0.96
15	A'	928	838	4.76
16	A'	793	716	4.61
17	A'	380	343	0.78
18	A'	244	220	2.59
19	A"	3277	2957	48.89
20	A"	3248	2932	42.03
21	A"	3223	2909	0.49
22	A"	1627	1468	6.06
23	A"	1440	1300	0.02
24	A"	1359	1226	0.47
25	A"	1169	1056	1.69
26	A"	941	849	0.01
27	A"	804	726	2.22
28	A"	260	235	0.33
29	A"	197	178	19.92
30	A"	113	102	5.01

Atom	x (Å)	y (Å)	z (Å)
H1	3.051	-1.075	0.000
H2	2.646	0.389	0.878
H3	2.646	0.389	-0.878
C4	2.404	-0.204	0.000
H5	0.727	-1.234	0.872
H6	0.727	-1.234	-0.872
C7	0.934	-0.620	0.000
H8	0.176	1.198	0.878
H9	0.176	1.198	-0.878
C10	0.000	0.589	0.000
H11	-2.317	1.230	0.000
S12	-1.741	0.034	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7539	1.7539	1.0851	2.4875	2.4875	2.1657	3.7689	3.7689	3.4753	5.8416	4.9190
H2	1.7539		1.7559	1.0862	2.5129	3.0622	2.1723	2.5995	3.1372	2.7951	5.1095	4.4884
H3	1.7539	1.7559		1.0862	3.0622	2.5129	2.1723	3.1372	2.5995	2.7951	5.1095	4.4884
C4	1.0851	1.0862	1.0862		2.1529	2.1529	1.5282	2.7752	2.7752	2.5316	4.9337	4.1524
H5	2.4875	2.5129	3.0622	2.1529		1.7441	1.0864	2.4933	3.0464	2.1474	4.0116	2.9085
H6	2.4875	3.0622	2.5129	2.1529	1.7441		1.0864	3.0464	2.4933	2.1474	4.0116	2.9085
C7	2.1657	2.1723	2.1723	1.5282	1.0864	1.0864		2.1563	2.1563	1.5274	3.7398	2.7537
H8	3.7689	2.5995	3.1372	2.7752	2.4933	3.0464	2.1563		1.7569	1.0832	2.6429	2.4088
H9	3.7689	3.1372	2.5995	2.7752	3.0464	2.4933	2.1563	1.7569		1.0832	2.6429	2.4088
C10	3.4753	2.7951	2.7951	2.5316	2.1474	2.1474	1.5274	1.0832	1.0832		2.4036	1.8277
H11	5.8416	5.1095	5.1095	4.9337	4.0116	4.0116	3.7398	2.6429	2.6429	2.4036		1.3273
S12	4.9190	4.4884	4.4884	4.1524	2.9085	2.9085	2.7537	2.4088	2.4088	1.8277	1.3273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.756	H1	C4	H3	107.756
H1	C4	C7	110.792	H2	C4	H3	107.859
H2	C4	C7	111.259	H3	C4	C7	111.259
C4	C7	H5	109.698	C4	C7	H6	109.698
C4	C7	C10	111.889	H5	C7	H6	106.773
H5	C7	C10	109.324	H6	C7	C10	109.324
C7	C10	H8	110.217	C7	C10	H9	110.217
C7	C10	S12	110.003	H8	C10	H9	108.383
H8	C10	S12	108.992	H9	C10	S12	108.992
C10	S12	H11	98.001

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

using model chemistry: HF/6-31G**

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	CHELPG
1	H	0.123	0.082
2	H	0.115	0.090
3	H	0.115	0.090
4	C	-0.336	-0.389
5	H	0.131	-0.010
6	H	0.131	-0.010
7	C	-0.232	0.310
8	H	0.146	0.077
9	H	0.146	0.077
10	C	-0.362	-0.134
11	H	0.043	0.215
12	S	-0.019	-0.398

	x	y	z	Total
	1.424	1.194	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	8.788	-0.308	0.000
y	-0.308	6.466	0.000
z	0.000	0.000	5.783

<r²>	158.071
(<r²>)^1/2	12.573

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

using model chemistry: HF/6-31G**

States and conformations

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