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	hartrees
Energy at 0K	-516.342601
Energy at 298.15K	-516.351135
HF Energy	-515.769533
Nuclear repulsion energy	162.591515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2992	32.21
2	A'	3088	2940	34.53
3	A'	3068	2921	9.76
4	A'	3062	2916	22.18
5	A'	2710	2581	28.35
6	A'	1561	1487	3.94
7	A'	1546	1472	0.64
8	A'	1544	1470	4.35
9	A'	1468	1398	1.77
10	A'	1432	1364	6.98
11	A'	1324	1261	27.93
12	A'	1170	1114	5.18
13	A'	1090	1038	0.02
14	A'	967	920	1.14
15	A'	889	847	3.71
16	A'	767	730	1.46
17	A'	365	348	0.40
18	A'	232	221	2.32
19	A"	3145	2995	54.60
20	A"	3133	2984	7.86
21	A"	3104	2955	2.30
22	A"	1549	1475	7.28
23	A"	1360	1295	0.00
24	A"	1290	1228	0.52
25	A"	1113	1059	2.57
26	A"	900	857	0.01
27	A"	770	733	2.99
28	A"	252	240	0.21
29	A"	183	175	18.09
30	A"	110	105	5.07

Atom	x (Å)	y (Å)	z (Å)
H1	3.061	-1.079	0.000
H2	2.644	0.399	0.887
H3	2.644	0.399	-0.887
C4	2.404	-0.200	0.000
H5	0.721	-1.239	0.882
H6	0.721	-1.239	-0.882
C7	0.932	-0.618	0.000
H8	0.186	1.207	0.889
H9	0.186	1.207	-0.889
C10	0.000	0.593	0.000
H11	-2.305	1.253	0.000
S12	-1.742	0.028	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7736	1.7736	1.0968	2.5062	2.5062	2.1782	3.7794	3.7794	3.4880	5.8511	4.9296
H2	1.7736		1.7749	1.0977	2.5265	3.0843	2.1802	2.5880	3.1388	2.7961	5.1004	4.4911
H3	1.7736	1.7749		1.0977	3.0843	2.5265	2.1802	3.1388	2.5880	2.7961	5.1004	4.4911
C4	1.0968	1.0977	1.0977		2.1654	2.1654	1.5299	2.7737	2.7737	2.5318	4.9286	4.1531
H5	2.5062	2.5265	3.0843	2.1654		1.7631	1.0988	2.5037	3.0663	2.1566	4.0177	2.9067
H6	2.5062	3.0843	2.5265	2.1654	1.7631		1.0988	3.0663	2.5037	2.1566	4.0177	2.9067
C7	2.1782	2.1802	2.1802	1.5299	1.0988	1.0988		2.1629	2.1629	1.5281	3.7392	2.7517
H8	3.7794	2.5880	3.1388	2.7737	2.5037	3.0663	2.1629		1.7772	1.0962	2.6450	2.4288
H9	3.7794	3.1388	2.5880	2.7737	3.0663	2.5037	2.1629	1.7772		1.0962	2.6450	2.4288
C10	3.4880	2.7961	2.7961	2.5318	2.1566	2.1566	1.5281	1.0962	1.0962		2.3978	1.8318
H11	5.8511	5.1004	5.1004	4.9286	4.0177	4.0177	3.7392	2.6450	2.6450	2.3978		1.3483
S12	4.9296	4.4911	4.4911	4.1531	2.9067	2.9067	2.7517	2.4288	2.4288	1.8318	1.3483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.845	H1	C4	H3	107.845
H1	C4	C7	110.976	H2	C4	H3	107.889
H2	C4	C7	111.069	H3	C4	C7	111.069
C4	C7	H5	109.843	C4	C7	H6	109.843
C4	C7	C10	111.772	H5	C7	H6	106.703
H5	C7	C10	109.272	H6	C7	C10	109.272
C7	C10	H8	109.917	C7	C10	H9	109.917
C7	C10	S12	109.639	H8	C10	H9	108.311
H8	C10	S12	109.518	H9	C10	S12	109.518
C10	S12	H11	96.698

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

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

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