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	hartrees
Energy at 0K	-513.166912
Energy at 298.15K	-513.175559
Nuclear repulsion energy	161.017937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	2956	38.59
2	A'	3259	2951	20.15
3	A'	3223	2919	5.88
4	A'	3196	2895	24.69
5	A'	2621	2373	35.58
6	A'	1674	1516	7.39
7	A'	1662	1505	3.22
8	A'	1641	1486	5.80
9	A'	1576	1427	8.27
10	A'	1507	1365	3.95
11	A'	1409	1276	41.94
12	A'	1227	1111	11.42
13	A'	1071	970	0.91
14	A'	1002	907	1.40
15	A'	882	798	8.35
16	A'	736	667	10.69
17	A'	371	336	2.10
18	A'	243	220	3.68
19	A"	3327	3013	17.65
20	A"	3270	2961	32.56
21	A"	3244	2938	4.50
22	A"	1672	1515	9.44
23	A"	1469	1330	0.00
24	A"	1378	1248	0.05
25	A"	1178	1067	1.46
26	A"	952	862	0.07
27	A"	820	742	5.55
28	A"	257	233	0.11
29	A"	175	159	28.11
30	A"	114	103	6.90

Atom	x (Å)	y (Å)	z (Å)
H1	3.134	-0.889	0.000
H2	2.633	0.547	0.879
H3	2.633	0.547	-0.879
C4	2.439	-0.057	0.000
H5	0.809	-1.182	0.875
H6	0.809	-1.182	-0.875
C7	0.984	-0.568	0.000
H8	0.121	1.212	0.884
H9	0.121	1.212	-0.884
C10	0.000	0.606	0.000
H11	-2.435	1.102	0.000
S12	-1.773	-0.078	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7564	1.7564	1.0840	2.5013	2.5013	2.1743	3.7777	3.7777	3.4723	5.9141	4.9733
H2	1.7564		1.7587	1.0845	2.5130	3.0649	2.1762	2.5982	3.1402	2.7766	5.1735	4.5358
H3	1.7564	1.7587		1.0845	3.0649	2.5130	2.1762	3.1402	2.5982	2.7766	5.1735	4.5358
C4	1.0840	1.0845	1.0845		2.1646	2.1646	1.5418	2.7861	2.7861	2.5272	5.0094	4.2113
H5	2.5013	2.5130	3.0649	2.1646		1.7502	1.0834	2.4912	3.0497	2.1491	4.0631	2.9414
H6	2.5013	3.0649	2.5130	2.1646	1.7502		1.0834	3.0497	2.4912	2.1491	4.0631	2.9414
C7	2.1743	2.1762	2.1762	1.5418	1.0834	1.0834		2.1663	2.1663	1.5314	3.8046	2.7995
H8	3.7777	2.5982	3.1402	2.7861	2.4912	3.0497	2.1663		1.7682	1.0787	2.7071	2.4563
H9	3.7777	3.1402	2.5982	2.7861	3.0497	2.4912	2.1663	1.7682		1.0787	2.7071	2.4563
C10	3.4723	2.7766	2.7766	2.5272	2.1491	2.1491	1.5314	1.0787	1.0787		2.4849	1.9000
H11	5.9141	5.1735	5.1735	5.0094	4.0631	4.0631	3.8046	2.7071	2.7071	2.4849		1.3532
S12	4.9733	4.5358	4.5358	4.2113	2.9414	2.9414	2.7995	2.4563	2.4563	1.9000	1.3532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.191	H1	C4	H3	108.191
H1	C4	C7	110.584	H2	C4	H3	108.363
H2	C4	C7	110.710	H3	C4	C7	110.710
C4	C7	H5	109.852	C4	C7	H6	109.852
C4	C7	C10	110.634	H5	C7	H6	107.745
H5	C7	C10	109.353	H6	C7	C10	109.353
C7	C10	H8	110.995	C7	C10	H9	110.995
C7	C10	S12	108.867	H8	C10	H9	110.084
H8	C10	S12	107.894	H9	C10	S12	107.894
C10	S12	H11	98.201

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

using model chemistry: HF/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	CHELPG	ESP
1	H	0.212	0.105	0.129
2	H	0.203	0.101	0.131
3	H	0.203	0.101	0.131
4	C	-0.581	-0.417	-0.499
5	H	0.232	0.017	0.057
6	H	0.232	0.017	0.057
7	C	-0.437	0.201	0.139
8	H	0.248	0.074	0.135
9	H	0.248	0.074	0.135
10	C	-0.641	-0.053	-0.215
11	H	0.064	0.231	0.233
12	S	0.016	-0.452	-0.434

	x	y	z	Total
	1.612	1.547	0.000	2.235
CHELPG	1.549	1.556	0.000	2.196
AIM
ESP	1.634	1.589	0.000	2.280

	x	y	z
x	9.009	-0.229	0.000
y	-0.229	6.171	0.000
z	0.000	0.000	4.951

<r²>	162.026
(<r²>)^1/2	12.729

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

using model chemistry: HF/3-21G

States and conformations

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