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	hartrees
Energy at 0K	-510.055694
Energy at 298.15K	-510.064325
Nuclear repulsion energy	162.901772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3064	1.71
2	A'	3608	2946	3.44
3	A'	3583	2926	3.14
4	A'	3568	2913	2.32
5	A'	3275	2674	16.94
6	A'	1850	1510	0.66
7	A'	1843	1505	1.03
8	A'	1824	1489	1.04
9	A'	1745	1425	0.46
10	A'	1693	1382	1.18
11	A'	1550	1265	34.44
12	A'	1352	1104	6.44
13	A'	1251	1021	0.10
14	A'	1166	952	3.47
15	A'	1085	886	1.44
16	A'	947	774	2.20
17	A'	409	334	0.13
18	A'	257	210	1.19
19	A"	3753	3064	3.38
20	A"	3723	3040	3.88
21	A"	3699	3021	4.29
22	A"	1837	1500	2.03
23	A"	1564	1277	0.01
24	A"	1491	1218	0.13
25	A"	1280	1045	0.01
26	A"	1030	841	0.73
27	A"	867	708	2.14
28	A"	253	207	0.44
29	A"	198	162	11.43
30	A"	115	94	0.96

Atom	x (Å)	y (Å)	z (Å)
H1	3.019	-1.191	0.000
H2	2.658	0.290	0.880
H3	2.658	0.290	-0.880
C4	2.406	-0.294	0.000
H5	0.689	-1.271	0.876
H6	0.689	-1.271	-0.876
C7	0.910	-0.664	0.000
H8	0.230	1.190	0.876
H9	0.230	1.190	-0.876
C10	0.000	0.584	0.000
H11	-2.211	1.349	0.000
S12	-1.741	0.104	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7601	1.7601	1.0860	2.4910	2.4910	2.1740	3.7704	3.7704	3.5023	5.8138	4.9332
H2	1.7601		1.7599	1.0860	2.5134	3.0661	2.1775	2.5897	3.1288	2.8153	5.0595	4.4901
H3	1.7601	1.7599		1.0860	3.0661	2.5134	2.1775	3.1288	2.5897	2.8153	5.0595	4.4901
C4	1.0860	1.0860	1.0860		2.1615	2.1615	1.5414	2.7762	2.7762	2.5616	4.9005	4.1664
H5	2.4910	2.5134	3.0661	2.1615		1.7523	1.0886	2.5037	3.0558	2.1647	4.0050	2.9264
H6	2.4910	3.0661	2.5134	2.1615	1.7523		1.0886	3.0558	2.5037	2.1647	4.0050	2.9264
C7	2.1740	2.1775	2.1775	1.5414	1.0886	1.0886		2.1604	2.1604	1.5450	3.7136	2.7601
H8	3.7704	2.5897	3.1288	2.7762	2.5037	3.0558	2.1604		1.7517	1.0892	2.5975	2.4143
H9	3.7704	3.1288	2.5897	2.7762	3.0558	2.5037	2.1604	1.7517		1.0892	2.5975	2.4143
C10	3.5023	2.8153	2.8153	2.5616	2.1647	2.1647	1.5450	1.0892	1.0892		2.3391	1.8061
H11	5.8138	5.0595	5.0595	4.9005	4.0050	4.0050	3.7136	2.5975	2.5975	2.3391		1.3304
S12	4.9332	4.4901	4.4901	4.1664	2.9264	2.9264	2.7601	2.4143	2.4143	1.8061	1.3304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.266	H1	C4	H3	108.266
H1	C4	C7	110.473	H2	C4	H3	108.241
H2	C4	C7	110.752	H3	C4	C7	110.752
C4	C7	H5	109.334	C4	C7	H6	109.334
C4	C7	C10	112.190	H5	C7	H6	107.182
H5	C7	C10	109.336	H6	C7	C10	109.336
C7	C10	H8	108.971	C7	C10	H9	108.971
C7	C10	S12	110.662	H8	C10	H9	107.055
H8	C10	S12	110.546	H9	C10	S12	110.546
C10	S12	H11	95.249

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

using model chemistry: HF/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	0.060
2	H	0.058
3	H	0.058
4	C	-0.178
5	H	0.056
6	H	0.056
7	C	-0.095
8	H	0.055
9	H	0.055
10	C	-0.187
11	H	-0.044
12	S	0.106

	x	y	z	Total
	0.587	0.781	0.000	0.977
CHELPG
AIM
ESP

	x	y	z
x	4.495	-0.386	0.000
y	-0.386	3.324	0.000
z	0.000	0.000	2.409

<r²>	156.546
(<r²>)^1/2	12.512

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

using model chemistry: HF/STO-3G

States and conformations

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