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	hartrees
Energy at 0K	-516.600082
Energy at 298.15K	-516.593042
Nuclear repulsion energy	163.147066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3081	53.32
2	A'	3242	3054	40.99
3	A'	3213	3028	13.58
4	A'	3201	3016	33.75
5	A'	2909	2741	27.17
6	A'	1654	1559	2.64
7	A'	1641	1546	0.98
8	A'	1638	1543	4.18
9	A'	1567	1476	0.58
10	A'	1526	1438	7.52
11	A'	1413	1331	41.60
12	A'	1234	1162	5.98
13	A'	1118	1053	0.11
14	A'	1024	965	1.13
15	A'	932	878	4.57
16	A'	795	749	4.61
17	A'	380	358	0.77
18	A'	244	230	2.62
19	A"	3295	3105	49.19
20	A"	3265	3077	43.96
21	A"	3240	3053	0.40
22	A"	1644	1549	5.99
23	A"	1449	1365	0.02
24	A"	1368	1289	0.56
25	A"	1178	1110	1.75
26	A"	946	892	0.01
27	A"	808	761	2.12
28	A"	260	245	0.42
29	A"	201	190	20.35
30	A"	113	107	4.86

Atom	x (Å)	y (Å)	z (Å)
H1	3.048	-1.076	0.000
H2	2.631	0.397	0.885
H3	2.631	0.397	-0.885
C4	2.393	-0.201	0.000
H5	0.714	-1.234	0.879
H6	0.714	-1.234	-0.879
C7	0.926	-0.616	0.000
H8	0.188	1.204	0.887
H9	0.188	1.204	-0.887
C10	0.000	0.592	0.000
H11	-2.299	1.244	0.000
S12	-1.733	0.028	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7677	1.7677	1.0931	2.4994	2.4994	2.1712	3.7630	3.7630	3.4744	5.8282	4.9063
H2	1.7677		1.7693	1.0938	2.5173	3.0738	2.1720	2.5729	3.1238	2.7828	5.0800	4.4681
H3	1.7677	1.7693		1.0938	3.0738	2.5173	2.1720	3.1238	2.5729	2.7828	5.0800	4.4681
C4	1.0931	1.0938	1.0938		2.1589	2.1589	1.5248	2.7603	2.7603	2.5208	4.9090	4.1320
H5	2.4994	2.5173	3.0738	2.1589		1.7586	1.0953	2.4935	3.0555	2.1489	3.9984	2.8896
H6	2.4994	3.0738	2.5173	2.1589	1.7586		1.0953	3.0555	2.4935	2.1489	3.9984	2.8896
C7	2.1712	2.1720	2.1720	1.5248	1.0953	1.0953		2.1547	2.1547	1.5225	3.7228	2.7355
H8	3.7630	2.5729	3.1238	2.7603	2.4935	3.0555	2.1547		1.7735	1.0933	2.6406	2.4205
H9	3.7630	3.1238	2.5729	2.7603	3.0555	2.4935	2.1547	1.7735		1.0933	2.6406	2.4205
C10	3.4744	2.7828	2.7828	2.5208	2.1489	2.1489	1.5225	1.0933	1.0933		2.3894	1.8226
H11	5.8282	5.0800	5.0800	4.9090	3.9984	3.9984	3.7228	2.6406	2.6406	2.3894		1.3415
S12	4.9063	4.4681	4.4681	4.1320	2.8896	2.8896	2.7355	2.4205	2.4205	1.8226	1.3415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.754	H1	C4	H3	107.754
H1	C4	C7	110.799	H2	C4	H3	107.862
H2	C4	C7	111.256	H3	C4	C7	111.256
C4	C7	H5	109.696	C4	C7	H6	109.696
C4	C7	C10	111.825	H5	C7	H6	106.796
H5	C7	C10	109.348	H6	C7	C10	109.348
C7	C10	H8	110.183	C7	C10	H9	110.183
C7	C10	S12	109.992	H8	C10	H9	108.329
H8	C10	S12	109.059	H9	C10	S12	109.059
C10	S12	H11	97.909

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

using model chemistry: G2

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

using model chemistry: G2

States and conformations

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