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	hartrees
Energy at 0K	-516.604343
Energy at 298.15K	-516.597334
Nuclear repulsion energy	162.931531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3260	51.09
2	A'	3226	3226	40.83
3	A'	3201	3201	13.73
4	A'	3185	3185	33.22
5	A'	2910	2910	27.29
6	A'	1645	1645	2.80
7	A'	1631	1631	0.47
8	A'	1628	1628	4.59
9	A'	1554	1554	0.46
10	A'	1515	1515	8.14
11	A'	1400	1400	40.03
12	A'	1226	1226	5.95
13	A'	1113	1113	0.08
14	A'	1018	1018	1.07
15	A'	928	928	4.72
16	A'	791	791	4.83
17	A'	378	378	0.77
18	A'	243	243	2.61
19	A"	3284	3284	49.90
20	A"	3255	3255	40.89
21	A"	3230	3230	0.25
22	A"	1635	1635	6.05
23	A"	1442	1442	0.01
24	A"	1359	1359	0.52
25	A"	1169	1169	1.71
26	A"	938	938	0.01
27	A"	801	801	2.29
28	A"	261	261	0.44
29	A"	202	202	20.31
30	A"	114	114	4.78

Atom	x (Å)	y (Å)	z (Å)
H1	3.055	-1.079	0.000
H2	2.650	0.388	0.880
H3	2.650	0.388	-0.880
C4	2.407	-0.205	0.000
H5	0.726	-1.236	0.874
H6	0.726	-1.236	-0.874
C7	0.934	-0.621	0.000
H8	0.177	1.201	0.880
H9	0.177	1.201	-0.880
C10	0.000	0.590	0.000
H11	-2.315	1.232	0.000
S12	-1.743	0.035	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7577	1.7577	1.0877	2.4921	2.4921	2.1698	3.7758	3.7758	3.4811	5.8462	4.9254
H2	1.7577		1.7594	1.0887	2.5179	3.0682	2.1765	2.6038	3.1427	2.7997	5.1130	4.4944
H3	1.7577	1.7594		1.0887	3.0682	2.5179	2.1765	3.1427	2.6038	2.7997	5.1130	4.4944
C4	1.0877	1.0887	1.0887		2.1565	2.1565	1.5304	2.7796	2.7796	2.5349	4.9360	4.1568
H5	2.4921	2.5179	3.0682	2.1565		1.7472	1.0886	2.4981	3.0522	2.1508	4.0129	2.9111
H6	2.4921	3.0682	2.5179	2.1565	1.7472		1.0886	3.0522	2.4981	2.1508	4.0129	2.9111
C7	2.1698	2.1765	2.1765	1.5304	1.0886	1.0886		2.1602	2.1602	1.5293	3.7402	2.7560
H8	3.7758	2.6038	3.1427	2.7796	2.4981	3.0522	2.1602		1.7602	1.0856	2.6429	2.4123
H9	3.7758	3.1427	2.6038	2.7796	3.0522	2.4981	2.1602	1.7602		1.0856	2.6429	2.4123
C10	3.4811	2.7997	2.7997	2.5349	2.1508	2.1508	1.5293	1.0856	1.0856		2.4026	1.8294
H11	5.8462	5.1130	5.1130	4.9360	4.0129	4.0129	3.7402	2.6429	2.6429	2.4026		1.3268
S12	4.9254	4.4944	4.4944	4.1568	2.9111	2.9111	2.7560	2.4123	2.4123	1.8294	1.3268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.733	H1	C4	H3	107.733
H1	C4	C7	110.812	H2	C4	H3	107.814
H2	C4	C7	111.293	H3	C4	C7	111.293
C4	C7	H5	109.703	C4	C7	H6	109.703
C4	C7	C10	111.887	H5	C7	H6	106.747
H5	C7	C10	109.332	H6	C7	C10	109.332
C7	C10	H8	110.250	C7	C10	H9	110.250
C7	C10	S12	109.961	H8	C10	H9	108.323
H8	C10	S12	109.009	H9	C10	S12	109.009
C10	S12	H11	97.879

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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