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	hartrees
Energy at 0K	-516.565261
Energy at 298.15K	-516.573749
HF Energy	-515.852685
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3006	22.42
2	A'	3095	2938	32.32
3	A'	3080	2924	5.65
4	A'	3073	2918	18.54
5	A'	2767	2627	2.09
6	A'	1521	1445	5.70
7	A'	1507	1430	0.45
8	A'	1496	1421	2.86
9	A'	1415	1344	2.68
10	A'	1374	1305	2.03
11	A'	1269	1205	22.86
12	A'	1147	1089	3.58
13	A'	1076	1022	0.01
14	A'	943	896	1.70
15	A'	866	822	2.42
16	A'	762	723	1.00
17	A'	357	339	0.30
18	A'	223	212	1.79
19	A"	3165	3005	40.22
20	A"	3154	2995	0.04
21	A"	3124	2967	1.14
22	A"	1516	1439	7.98
23	A"	1332	1265	0.03
24	A"	1252	1189	0.61
25	A"	1073	1019	2.44
26	A"	874	830	0.00
27	A"	756	718	2.59
28	A"	243	231	0.30
29	A"	186	177	13.99
30	A"	103	97	4.03

Atom	x (Å)	y (Å)	z (Å)
H1	3.048	-1.054	0.000
H2	2.621	0.410	0.881
H3	2.621	0.410	-0.881
C4	2.388	-0.188	0.000
H5	0.712	-1.225	0.876
H6	0.712	-1.225	-0.876
C7	0.925	-0.611	0.000
H8	0.179	1.205	0.885
H9	0.179	1.205	-0.885
C10	0.000	0.597	0.000
H11	-2.305	1.222	0.000
S12	-1.728	0.017	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7606	1.7606	1.0883	2.5009	2.5009	2.1692	3.7575	3.7575	3.4664	5.8171	4.8947
H2	1.7606		1.7611	1.0894	2.5129	3.0660	2.1662	2.5681	3.1164	2.7711	5.0695	4.4543
H3	1.7606	1.7611		1.0894	3.0660	2.5129	2.1662	3.1164	2.5681	2.7711	5.0695	4.4543
C4	1.0883	1.0894	1.0894		2.1569	2.1569	1.5233	2.7580	2.7580	2.5141	4.9009	4.1214
H5	2.5009	2.5129	3.0660	2.1569		1.7520	1.0909	2.4878	3.0479	2.1430	3.9822	2.8744
H6	2.5009	3.0660	2.5129	2.1569	1.7520		1.0909	3.0479	2.4878	2.1430	3.9822	2.8744
C7	2.1692	2.1662	2.1662	1.5233	1.0909	1.0909		2.1532	2.1532	1.5208	3.7136	2.7259
H8	3.7575	2.5681	3.1164	2.7580	2.4878	3.0479	2.1532		1.7698	1.0887	2.6371	2.4148
H9	3.7575	3.1164	2.5681	2.7580	3.0479	2.4878	2.1532	1.7698		1.0887	2.6371	2.4148
C10	3.4664	2.7711	2.7711	2.5141	2.1430	2.1430	1.5208	1.0887	1.0887		2.3885	1.8226
H11	5.8171	5.0695	5.0695	4.9009	3.9822	3.9822	3.7136	2.6371	2.6371	2.3885		1.3363
S12	4.8947	4.4543	4.4543	4.1214	2.8744	2.8744	2.7259	2.4148	2.4148	1.8226	1.3363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.890	H1	C4	H3	107.890
H1	C4	C7	111.227	H2	C4	H3	107.854
H2	C4	C7	110.918	H3	C4	C7	110.918
C4	C7	H5	110.091	C4	C7	H6	110.091
C4	C7	C10	111.361	H5	C7	H6	106.837
H5	C7	C10	109.174	H6	C7	C10	109.174
C7	C10	H8	110.102	C7	C10	H9	110.102
C7	C10	S12	108.901	H8	C10	H9	108.739
H8	C10	S12	109.492	H9	C10	S12	109.492
C10	S12	H11	97.040

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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