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	hartrees
Energy at 0K	-128.411918
Energy at 298.15K	-128.420277
HF Energy	-128.097030
Nuclear repulsion energy	108.581358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3007	47.43
2	A'	3067	2954	41.44
3	A'	3043	2931	14.90
4	A'	3018	2906	37.07
5	A'	2550	2456	38.01
6	A'	1543	1486	7.32
7	A'	1531	1475	1.55
8	A'	1513	1457	1.40
9	A'	1459	1405	8.85
10	A'	1415	1363	4.13
11	A'	1340	1291	23.48
12	A'	1149	1107	8.23
13	A'	1056	1017	0.15
14	A'	940	906	2.39
15	A'	833	802	4.75
16	A'	708	682	1.26
17	A'	347	334	0.71
18	A'	223	215	3.05
19	A"	3146	3029	57.96
20	A"	3120	3005	43.05
21	A"	3095	2981	1.11
22	A"	1537	1481	10.14
23	A"	1345	1295	0.10
24	A"	1286	1238	0.21
25	A"	1101	1061	2.21
26	A"	901	868	0.01
27	A"	786	757	5.94
28	A"	238	229	0.06
29	A"	152	146	20.92
30	A"	94	91	10.65

Atom	x (Å)	y (Å)	z (Å)
H1	3.163	-0.960	0.000
H2	2.683	0.512	0.895
H3	2.683	0.512	-0.895
C4	2.469	-0.100	0.000
H5	0.802	-1.217	0.892
H6	0.802	-1.217	-0.892
C7	0.986	-0.589	0.000
H8	0.147	1.232	0.901
H9	0.147	1.232	-0.901
C10	0.000	0.613	0.000
H11	-2.428	1.170	0.000
S12	-1.795	-0.050	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7893	1.7893	1.1049	2.5367	2.5367	2.2082	3.8356	3.8356	3.5322	5.9825	5.0409
H2	1.7893		1.7910	1.1058	2.5553	3.1184	2.2121	2.6357	3.1898	2.8299	5.2298	4.6013
H3	1.7893	1.7910		1.1058	3.1184	2.5553	2.2121	3.1898	2.6357	2.8299	5.2298	4.6013
C4	1.1049	1.1058	1.1058		2.1963	2.1963	1.5618	2.8247	2.8247	2.5700	5.0590	4.2650
H5	2.5367	2.5553	3.1184	2.1963		1.7837	1.1065	2.5351	3.1051	2.1879	4.1139	2.9838
H6	2.5367	3.1184	2.5553	2.1963	1.7837		1.1065	3.1051	2.5351	2.1879	4.1139	2.9838
C7	2.2082	2.2121	2.2121	1.5618	1.1065	1.1065		2.1977	2.1977	1.5541	3.8400	2.8330
H8	3.8356	2.6357	3.1898	2.8247	2.5351	3.1051	2.1977		1.8023	1.1032	2.7286	2.4957
H9	3.8356	3.1898	2.6357	2.8247	3.1051	2.5351	2.1977	1.8023		1.1032	2.7286	2.4957
C10	3.5322	2.8299	2.8299	2.5700	2.1879	2.1879	1.5541	1.1032	1.1032		2.4910	1.9139
H11	5.9825	5.2298	5.2298	5.0590	4.1139	4.1139	3.8400	2.7286	2.7286	2.4910		1.3742
S12	5.0409	4.6013	4.6013	4.2650	2.9838	2.9838	2.8330	2.4957	2.4957	1.9139	1.3742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.074	H1	C4	H3	108.074
H1	C4	C7	110.636	H2	C4	H3	108.159
H2	C4	C7	110.894	H3	C4	C7	110.894
C4	C7	H5	109.616	C4	C7	H6	109.616
C4	C7	C10	111.141	H5	C7	H6	107.416
H5	C7	C10	109.487	H6	C7	C10	109.487
C7	C10	H8	110.448	C7	C10	H9	110.448
C7	C10	S12	109.108	H8	C10	H9	109.549
H8	C10	S12	108.621	H9	C10	S12	108.621
C10	S12	H11	97.134

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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