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	hartrees
Energy at 0K	-516.427794
Energy at 298.15K	-516.436295
HF Energy	-515.828499
Nuclear repulsion energy	163.234550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3008	26.69
2	A'	3096	2942	37.08
3	A'	3081	2928	6.68
4	A'	3073	2920	20.82
5	A'	2799	2659	6.41
6	A'	1529	1452	4.93
7	A'	1513	1437	0.18
8	A'	1507	1432	3.39
9	A'	1431	1360	1.91
10	A'	1402	1332	8.87
11	A'	1308	1243	32.10
12	A'	1159	1101	4.81
13	A'	1086	1032	0.05
14	A'	960	912	1.07
15	A'	887	843	3.46
16	A'	775	736	0.96
17	A'	362	344	0.31
18	A'	229	218	1.81
19	A"	3167	3009	51.33
20	A"	3156	2999	0.61
21	A"	3128	2972	1.02
22	A"	1517	1442	8.38
23	A"	1344	1277	0.00
24	A"	1272	1208	1.38
25	A"	1102	1047	5.37
26	A"	892	847	0.29
27	A"	775	736	3.15
28	A"	250	238	0.09
29	A"	159	151	15.08
30	A"	102	97	7.79

Atom	x (Å)	y (Å)	z (Å)
H1	3.047	-1.088	0.000
H2	2.633	0.387	0.886
H3	2.633	0.387	-0.886
C4	2.395	-0.210	0.000
H5	0.709	-1.236	0.881
H6	0.709	-1.236	-0.881
C7	0.923	-0.621	0.000
H8	0.193	1.200	0.890
H9	0.193	1.200	-0.890
C10	0.000	0.595	0.000
H11	-2.284	1.251	0.000
S12	-1.734	0.034	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7697	1.7697	1.0935	2.5030	2.5030	2.1753	3.7650	3.7650	3.4809	5.8221	4.9107
H2	1.7697		1.7710	1.0944	2.5174	3.0754	2.1738	2.5722	3.1253	2.7858	5.0708	4.4695
H3	1.7697	1.7710		1.0944	3.0754	2.5174	2.1738	3.1253	2.5722	2.7858	5.0708	4.4695
C4	1.0935	1.0944	1.0944		2.1613	2.1613	1.5286	2.7625	2.7625	2.5267	4.9024	4.1359
H5	2.5030	2.5174	3.0754	2.1613		1.7619	1.0957	2.4906	3.0558	2.1518	3.9903	2.8906
H6	2.5030	3.0754	2.5174	2.1613	1.7619		1.0957	3.0558	2.4906	2.1518	3.9903	2.8906
C7	2.1753	2.1738	2.1738	1.5286	1.0957	1.0957		2.1541	2.1541	1.5259	3.7133	2.7358
H8	3.7650	2.5722	3.1253	2.7625	2.4906	3.0558	2.1541		1.7792	1.0934	2.6327	2.4212
H9	3.7650	3.1253	2.5722	2.7625	3.0558	2.4906	2.1541	1.7792		1.0934	2.6327	2.4212
C10	3.4809	2.7858	2.7858	2.5267	2.1518	2.1518	1.5259	1.0934	1.0934		2.3769	1.8219
H11	5.8221	5.0708	5.0708	4.9024	3.9903	3.9903	3.7133	2.6327	2.6327	2.3769		1.3356
S12	4.9107	4.4695	4.4695	4.1359	2.8906	2.8906	2.7358	2.4212	2.4212	1.8219	1.3356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.972	H1	C4	H3	107.972
H1	C4	C7	111.032	H2	C4	H3	108.020
H2	C4	C7	110.859	H3	C4	C7	110.859
C4	C7	H5	109.796	C4	C7	H6	109.796
C4	C7	C10	111.631	H5	C7	H6	107.029
H5	C7	C10	109.237	H6	C7	C10	109.237
C7	C10	H8	109.549	C7	C10	H9	109.549
C7	C10	S12	109.289	H8	C10	H9	108.908
H8	C10	S12	109.766	H9	C10	S12	109.766
C10	S12	H11	96.446

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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