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	hartrees
Energy at 0K	-516.417059
Energy at 298.15K	-516.425553
HF Energy	-515.812756
Nuclear repulsion energy	162.621942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2980	35.58
2	A'	3061	2930	40.36
3	A'	3045	2915	8.65
4	A'	3035	2905	24.94
5	A'	2609	2498	19.51
6	A'	1541	1476	6.45
7	A'	1525	1460	1.16
8	A'	1519	1455	3.53
9	A'	1451	1390	3.36
10	A'	1418	1358	9.96
11	A'	1318	1262	29.07
12	A'	1159	1110	5.62
13	A'	1081	1035	0.03
14	A'	956	915	0.95
15	A'	880	842	3.78
16	A'	761	729	1.17
17	A'	363	348	0.35
18	A'	231	221	2.08
19	A"	3120	2987	56.61
20	A"	3105	2973	12.01
21	A"	3079	2948	0.74
22	A"	1530	1464	9.72
23	A"	1354	1297	0.01
24	A"	1279	1225	1.24
25	A"	1106	1059	5.52
26	A"	892	854	0.28
27	A"	762	729	4.09
28	A"	247	237	0.09
29	A"	165	158	17.84
30	A"	107	102	6.94

Atom	x (Å)	y (Å)	z (Å)
H1	3.056	-1.091	0.000
H2	2.650	0.388	0.887
H3	2.650	0.388	-0.887
C4	2.404	-0.210	0.000
H5	0.714	-1.237	0.881
H6	0.714	-1.237	-0.881
C7	0.929	-0.618	0.000
H8	0.186	1.208	0.890
H9	0.186	1.208	-0.890
C10	0.000	0.596	0.000
H11	-2.302	1.260	0.000
S12	-1.741	0.031	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7715	1.7715	1.0961	2.5066	2.5066	2.1796	3.7829	3.7829	3.4910	5.8517	4.9266
H2	1.7715		1.7736	1.0971	2.5274	3.0846	2.1822	2.5964	3.1461	2.8022	5.1062	4.4936
H3	1.7715	1.7736		1.0971	3.0846	2.5274	2.1822	3.1461	2.5964	2.8022	5.1062	4.4936
C4	1.0961	1.0971	1.0971		2.1655	2.1655	1.5313	2.7785	2.7785	2.5359	4.9310	4.1522
H5	2.5066	2.5274	3.0846	2.1655		1.7630	1.0983	2.5011	3.0648	2.1561	4.0144	2.9007
H6	2.5066	3.0846	2.5274	2.1655	1.7630		1.0983	3.0648	2.5011	2.1561	4.0144	2.9007
C7	2.1796	2.1822	2.1822	1.5313	1.0983	1.0983		2.1624	2.1624	1.5287	3.7373	2.7473
H8	3.7829	2.5964	3.1461	2.7785	2.5011	3.0648	2.1624		1.7797	1.0956	2.6435	2.4268
H9	3.7829	3.1461	2.5964	2.7785	3.0648	2.5011	2.1624	1.7797		1.0956	2.6435	2.4268
C10	3.4910	2.8022	2.8022	2.5359	2.1561	2.1561	1.5287	1.0956	1.0956		2.3962	1.8302
H11	5.8517	5.1062	5.1062	4.9310	4.0144	4.0144	3.7373	2.6435	2.6435	2.3962		1.3511
S12	4.9266	4.4936	4.4936	4.1522	2.9007	2.9007	2.7473	2.4268	2.4268	1.8302	1.3511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.741	H1	C4	H3	107.741
H1	C4	C7	111.017	H2	C4	H3	107.853
H2	C4	C7	111.164	H3	C4	C7	111.164
C4	C7	H5	109.777	C4	C7	H6	109.777
C4	C7	C10	111.930	H5	C7	H6	106.764
H5	C7	C10	109.226	H6	C7	C10	109.226
C7	C10	H8	109.872	C7	C10	H9	109.872
C7	C10	S12	109.427	H8	C10	H9	108.630
H8	C10	S12	109.512	H9	C10	S12	109.512
C10	S12	H11	96.581

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

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

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