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	hartrees
Energy at 0K	-514.718228
Energy at 298.15K	-514.726613
Nuclear repulsion energy	160.164264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3016	33.51
2	A'	2992	2973	38.18
3	A'	2979	2959	2.23
4	A'	2971	2952	18.60
5	A'	2585	2568	23.65
6	A'	1536	1526	5.69
7	A'	1521	1511	1.59
8	A'	1503	1494	3.67
9	A'	1424	1414	4.55
10	A'	1354	1345	1.07
11	A'	1270	1262	29.75
12	A'	1111	1104	7.96
13	A'	983	977	0.51
14	A'	928	922	2.86
15	A'	808	803	2.47
16	A'	687	683	3.97
17	A'	339	337	0.81
18	A'	222	221	2.26
19	A"	3051	3031	54.26
20	A"	3030	3010	7.81
21	A"	3005	2985	0.00
22	A"	1530	1520	8.17
23	A"	1333	1324	0.00
24	A"	1249	1240	0.17
25	A"	1070	1063	3.11
26	A"	873	868	0.00
27	A"	756	751	5.91
28	A"	232	231	1.66
29	A"	208	207	17.75
30	A"	105	104	2.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.119	-1.036	0.000
H2	2.668	0.444	0.895
H3	2.668	0.444	-0.895
C4	2.447	-0.162	0.000
H5	0.757	-1.237	0.891
H6	0.757	-1.237	-0.891
C7	0.959	-0.618	0.000
H8	0.172	1.218	0.899
H9	0.172	1.218	-0.899
C10	0.000	0.605	0.000
H11	-2.353	1.232	0.000
S12	-1.775	0.000	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7877	1.7877	1.1026	2.5328	2.5328	2.2006	3.8177	3.8177	3.5247	5.9237	5.0020
H2	1.7877		1.7891	1.1033	2.5454	3.1095	2.2027	2.6133	3.1693	2.8188	5.1609	4.5536
H3	1.7877	1.7891		1.1033	3.1095	2.5454	2.2027	3.1693	2.6133	2.8188	5.1609	4.5536
C4	1.1026	1.1033	1.1033		2.1921	2.1921	1.5565	2.8085	2.8085	2.5645	4.9985	4.2245
H5	2.5328	2.5454	3.1095	2.1921		1.7828	1.1036	2.5234	3.0938	2.1818	4.0693	2.9548
H6	2.5328	3.1095	2.5454	2.1921	1.7828		1.1036	3.0938	2.5234	2.1818	4.0693	2.9548
C7	2.2006	2.2027	2.2027	1.5565	1.1036	1.1036		2.1903	2.1903	1.5542	3.7934	2.8020
H8	3.8177	2.6133	3.1693	2.8085	2.5234	3.0938	2.1903		1.7972	1.1012	2.6805	2.4659
H9	3.8177	3.1693	2.6133	2.8085	3.0938	2.5234	2.1903	1.7972		1.1012	2.6805	2.4659
C10	3.5247	2.8188	2.8188	2.5645	2.1818	2.1818	1.5542	1.1012	1.1012		2.4352	1.8749
H11	5.9237	5.1609	5.1609	4.9985	4.0693	4.0693	3.7934	2.6805	2.6805	2.4352		1.3610
S12	5.0020	4.5536	4.5536	4.2245	2.9548	2.9548	2.8020	2.4659	2.4659	1.8749	1.3610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.277	H1	C4	H3	108.277
H1	C4	C7	110.537	H2	C4	H3	108.350
H2	C4	C7	110.657	H3	C4	C7	110.657
C4	C7	H5	109.811	C4	C7	H6	109.811
C4	C7	C10	111.056	H5	C7	H6	107.744
H5	C7	C10	109.175	H6	C7	C10	109.175
C7	C10	H8	109.976	C7	C10	H9	109.976
C7	C10	S12	109.239	H8	C10	H9	109.380
H8	C10	S12	109.125	H9	C10	S12	109.125
C10	S12	H11	96.325

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

using model chemistry: BLYP/3-21G*

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	0.183
2	H	0.178
3	H	0.178
4	C	-0.516
5	H	0.193
6	H	0.193
7	C	-0.367
8	H	0.203
9	H	0.203
10	C	-0.484
11	H	0.111
12	S	-0.077

	x	y	z	Total
	1.364	1.137	0.000	1.775
CHELPG
AIM
ESP

<r²>	162.433
(<r²>)^1/2	12.745

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

using model chemistry: BLYP/3-21G*

States and conformations

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