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	hartrees
Energy at 0K	-514.722415
Energy at 298.15K	-514.731091
HF Energy	-514.722415
Nuclear repulsion energy	162.459515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2990	17.95
2	A'	3087	2924	20.71
3	A'	3078	2915	9.54
4	A'	3065	2903	8.68
5	A'	2810	2662	12.46
6	A'	1569	1486	8.44
7	A'	1555	1473	3.79
8	A'	1537	1456	4.16
9	A'	1468	1390	9.87
10	A'	1400	1326	2.52
11	A'	1317	1247	21.43
12	A'	1159	1097	10.77
13	A'	1050	994	0.22
14	A'	971	919	2.52
15	A'	867	821	3.37
16	A'	752	713	2.32
17	A'	365	345	0.73
18	A'	236	223	2.36
19	A"	3152	2985	31.50
20	A"	3128	2963	0.56
21	A"	3109	2945	0.47
22	A"	1571	1488	11.64
23	A"	1366	1293	0.00
24	A"	1286	1218	0.24
25	A"	1106	1047	3.63
26	A"	898	851	0.02
27	A"	774	733	6.12
28	A"	287	272	24.62
29	A"	260	246	1.03
30	A"	102	97	1.35

Atom	x (Å)	y (Å)	z (Å)
H1	3.071	-1.058	0.000
H2	2.627	0.413	0.888
H3	2.627	0.413	-0.888
C4	2.407	-0.189	0.000
H5	0.719	-1.240	0.885
H6	0.719	-1.240	-0.885
C7	0.930	-0.630	0.000
H8	0.191	1.203	0.891
H9	0.191	1.203	-0.891
C10	0.000	0.599	0.000
H11	-2.310	1.238	0.000
S12	-1.741	0.024	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7746	1.7746	1.0938	2.5202	2.5202	2.1836	3.7687	3.7687	3.4899	5.8504	4.9329
H2	1.7746		1.7755	1.0951	2.5248	3.0850	2.1805	2.5609	3.1182	2.7793	5.0834	4.4745
H3	1.7746	1.7755		1.0951	3.0850	2.5248	2.1805	3.1182	2.5609	2.7793	5.0834	4.4745
C4	1.0938	1.0951	1.0951		2.1766	2.1766	1.5409	2.7645	2.7645	2.5327	4.9277	4.1536
H5	2.5202	2.5248	3.0850	2.1766		1.7702	1.0958	2.4998	3.0667	2.1640	4.0120	2.9043
H6	2.5202	3.0850	2.5248	2.1766	1.7702		1.0958	3.0667	2.4998	2.1640	4.0120	2.9043
C7	2.1836	2.1805	2.1805	1.5409	1.0958	1.0958		2.1681	2.1681	1.5412	3.7397	2.7504
H8	3.7687	2.5609	3.1182	2.7645	2.4998	3.0667	2.1681		1.7826	1.0937	2.6552	2.4328
H9	3.7687	3.1182	2.5609	2.7645	3.0667	2.4998	2.1681	1.7826		1.0937	2.6552	2.4328
C10	3.4899	2.7793	2.7793	2.5327	2.1640	2.1640	1.5412	1.0937	1.0937		2.3964	1.8335
H11	5.8504	5.0834	5.0834	4.9277	4.0120	4.0120	3.7397	2.6552	2.6552	2.3964		1.3399
S12	4.9329	4.4745	4.4745	4.1536	2.9043	2.9043	2.7504	2.4328	2.4328	1.8335	1.3399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.332	H1	C4	H3	108.332
H1	C4	C7	110.804	H2	C4	H3	108.323
H2	C4	C7	110.484	H3	C4	C7	110.484
C4	C7	H5	110.130	C4	C7	H6	110.130
C4	C7	C10	110.518	H5	C7	H6	107.746
H5	C7	C10	109.130	H6	C7	C10	109.130
C7	C10	H8	109.569	C7	C10	H9	109.569
C7	C10	S12	108.868	H8	C10	H9	109.165
H8	C10	S12	109.828	H9	C10	S12	109.828
C10	S12	H11	96.843

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

using model chemistry: M06-2X/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	0.206
2	H	0.197
3	H	0.197
4	C	-0.567
5	H	0.218
6	H	0.218
7	C	-0.429
8	H	0.226
9	H	0.226
10	C	-0.547
11	H	0.127
12	S	-0.072

	x	y	z	Total
	1.328	1.180	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	8.591	-0.317	0.000
y	-0.317	6.202	0.000
z	0.000	0.000	5.304

<r²>	158.057
(<r²>)^1/2	12.572

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

using model chemistry: M06-2X/3-21G*

States and conformations

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