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	hartrees
Energy at 0K	-513.551725
Energy at 298.15K	-513.560130
HF Energy	-513.164759
Nuclear repulsion energy	159.100962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2997	30.71
2	A'	3076	2981	16.60
3	A'	3042	2948	6.68
4	A'	3024	2930	18.63
5	A'	2367	2294	44.27
6	A'	1581	1532	5.56
7	A'	1570	1522	2.08
8	A'	1549	1502	3.70
9	A'	1476	1431	5.66
10	A'	1412	1369	2.78
11	A'	1311	1270	31.89
12	A'	1145	1110	7.76
13	A'	1016	985	0.70
14	A'	932	904	1.86
15	A'	814	789	5.73
16	A'	685	664	3.41
17	A'	346	336	0.94
18	A'	225	218	3.02
19	A"	3137	3040	20.72
20	A"	3094	2998	30.32
21	A"	3071	2976	0.16
22	A"	1578	1529	7.41
23	A"	1377	1334	0.00
24	A"	1297	1257	0.11
25	A"	1098	1064	1.62
26	A"	893	866	0.01
27	A"	769	745	4.56
28	A"	249	241	0.08
29	A"	159	154	21.85
30	A"	107	103	6.27

Atom	x (Å)	y (Å)	z (Å)
H1	3.171	-0.887	0.000
H2	2.653	0.568	0.892
H3	2.653	0.568	-0.892
C4	2.464	-0.046	0.000
H5	0.821	-1.189	0.888
H6	0.821	-1.189	-0.888
C7	0.997	-0.565	0.000
H8	0.125	1.230	0.898
H9	0.125	1.230	-0.898
C10	0.000	0.615	0.000
H11	-2.444	1.128	0.000
S12	-1.793	-0.092	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7842	1.7842	1.0993	2.5311	2.5311	2.1986	3.8166	3.8166	3.5094	5.9659	5.0276
H2	1.7842		1.7848	1.0999	2.5389	3.1012	2.1967	2.6130	3.1676	2.7998	5.2049	4.5828
H3	1.7842	1.7848		1.0999	3.1012	2.5389	2.1967	3.1676	2.6130	2.7998	5.2049	4.5828
C4	1.0993	1.0999	1.0999		2.1897	2.1897	1.5561	2.8110	2.8110	2.5509	5.0460	4.2569
H5	2.5311	2.5389	3.1012	2.1897		1.7769	1.0998	2.5166	3.0862	2.1721	4.1005	2.9703
H6	2.5311	3.1012	2.5389	2.1897	1.7769		1.0998	3.0862	2.5166	2.1721	4.1005	2.9703
C7	2.1986	2.1967	2.1967	1.5561	1.0998	1.0998		2.1879	2.1879	1.5448	3.8344	2.8293
H8	3.8166	2.6130	3.1676	2.8110	2.5166	3.0862	2.1879		1.7962	1.0953	2.7236	2.4969
H9	3.8166	3.1676	2.6130	2.8110	3.0862	2.5166	2.1879	1.7962		1.0953	2.7236	2.4969
C10	3.5094	2.7998	2.7998	2.5509	2.1721	2.1721	1.5448	1.0953	1.0953		2.4970	1.9276
H11	5.9659	5.2049	5.2049	5.0460	4.1005	4.1005	3.8344	2.7236	2.7236	2.4970		1.3831
S12	5.0276	4.5828	4.5828	4.2569	2.9703	2.9703	2.8293	2.4969	2.4969	1.9276	1.3831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.442	H1	C4	H3	108.442
H1	C4	C7	110.600	H2	C4	H3	108.459
H2	C4	C7	110.415	H3	C4	C7	110.415
C4	C7	H5	109.876	C4	C7	H6	109.876
C4	C7	C10	110.694	H5	C7	H6	107.774
H5	C7	C10	109.282	H6	C7	C10	109.282
C7	C10	H8	110.775	C7	C10	H9	110.775
C7	C10	S12	108.632	H8	C10	H9	110.158
H8	C10	S12	108.206	H9	C10	S12	108.206
C10	S12	H11	96.532

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

using model chemistry: QCISD/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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All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: QCISD/3-21G

States and conformations

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