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	hartrees
Energy at 0K	-516.386944
Energy at 298.15K	-516.395384
HF Energy	-515.786466
Nuclear repulsion energy	163.532436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3021	27.54
2	A'	3138	2948	36.84
3	A'	3124	2934	7.29
4	A'	3117	2928	25.02
5	A'	2830	2658	11.20
6	A'	1553	1459	5.57
7	A'	1541	1447	1.28
8	A'	1533	1439	3.43
9	A'	1460	1372	2.86
10	A'	1425	1339	8.14
11	A'	1325	1244	31.20
12	A'	1172	1101	4.77
13	A'	1096	1029	0.00
14	A'	968	909	1.06
15	A'	893	839	4.20
16	A'	776	729	0.69
17	A'	367	344	0.40
18	A'	231	217	2.34
19	A"	3215	3020	48.56
20	A"	3204	3009	0.29
21	A"	3176	2983	1.94
22	A"	1546	1452	8.97
23	A"	1352	1270	0.02
24	A"	1283	1205	1.24
25	A"	1106	1038	3.12
26	A"	899	844	0.05
27	A"	775	728	2.14
28	A"	254	238	0.02
29	A"	142	133	7.77
30	A"	77	73	14.45

Atom	x (Å)	y (Å)	z (Å)
H1	3.046	-1.070	0.000
H2	2.627	0.396	0.881
H3	2.627	0.396	-0.881
C4	2.392	-0.199	0.000
H5	0.718	-1.232	0.877
H6	0.718	-1.232	-0.877
C7	0.927	-0.617	0.000
H8	0.190	1.197	0.884
H9	0.190	1.197	-0.884
C10	0.000	0.590	0.000
H11	-2.286	1.240	0.000
S12	-1.734	0.029	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7612	1.7612	1.0887	2.4931	2.4931	2.1672	3.7517	3.7517	3.4685	5.8107	4.9043
H2	1.7612		1.7629	1.0896	2.5092	3.0641	2.1670	2.5654	3.1144	2.7779	5.0625	4.4643
H3	1.7612	1.7629		1.0896	3.0641	2.5092	2.1670	3.1144	2.5654	2.7779	5.0625	4.4643
C4	1.0887	1.0896	1.0896		2.1535	2.1535	1.5237	2.7532	2.7532	2.5187	4.8944	4.1320
H5	2.4931	2.5092	3.0641	2.1535		1.7542	1.0912	2.4848	3.0458	2.1450	3.9876	2.8928
H6	2.4931	3.0641	2.5092	2.1535	1.7542		1.0912	3.0458	2.4848	2.1450	3.9876	2.8928
C7	2.1672	2.1670	2.1670	1.5237	1.0912	1.0912		2.1479	2.1479	1.5212	3.7107	2.7376
H8	3.7517	2.5654	3.1144	2.7532	2.4848	3.0458	2.1479		1.7688	1.0893	2.6294	2.4177
H9	3.7517	3.1144	2.5654	2.7532	3.0458	2.4848	2.1479	1.7688		1.0893	2.6294	2.4177
C10	3.4685	2.7779	2.7779	2.5187	2.1450	2.1450	1.5212	1.0893	1.0893		2.3768	1.8221
H11	5.8107	5.0625	5.0625	4.8944	3.9876	3.9876	3.7107	2.6294	2.6294	2.3768		1.3311
S12	4.9043	4.4643	4.4643	4.1320	2.8928	2.8928	2.7376	2.4177	2.4177	1.8221	1.3311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.906	H1	C4	H3	107.906
H1	C4	C7	111.014	H2	C4	H3	107.989
H2	C4	C7	110.945	H3	C4	C7	110.945
C4	C7	H5	109.778	C4	C7	H6	109.778
C4	C7	C10	111.621	H5	C7	H6	106.987
H5	C7	C10	109.282	H6	C7	C10	109.282
C7	C10	H8	109.620	C7	C10	H9	109.620
C7	C10	S12	109.606	H8	C10	H9	108.566
H8	C10	S12	109.706	H9	C10	S12	109.706
C10	S12	H11	96.596

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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