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	hartrees
Energy at 0K	-513.674706
Energy at 298.15K	-513.683292
HF Energy	-513.275576
Nuclear repulsion energy	161.817892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3005	24.98
2	A'	3107	2956	28.53
3	A'	3095	2945	1.59
4	A'	3083	2933	15.74
5	A'	2777	2641	11.29
6	A'	1606	1528	5.65
7	A'	1594	1516	1.54
8	A'	1582	1505	4.53
9	A'	1495	1422	5.89
10	A'	1430	1360	2.78
11	A'	1351	1285	23.10
12	A'	1167	1110	8.29
13	A'	1034	984	0.43
14	A'	975	928	1.33
15	A'	854	813	3.08
16	A'	751	714	1.94
17	A'	365	347	0.68
18	A'	236	225	2.41
19	A"	3170	3016	43.06
20	A"	3155	3001	4.30
21	A"	3133	2981	0.00
22	A"	1603	1525	7.98
23	A"	1396	1328	0.00
24	A"	1321	1257	0.29
25	A"	1139	1084	2.64
26	A"	925	880	0.00
27	A"	786	747	4.58
28	A"	256	243	0.42
29	A"	195	185	22.50
30	A"	113	107	4.06

Atom	x (Å)	y (Å)	z (Å)
H1	3.076	-1.084	0.000
H2	2.647	0.394	0.889
H3	2.647	0.394	-0.889
C4	2.422	-0.206	0.000
H5	0.721	-1.245	0.886
H6	0.721	-1.245	-0.886
C7	0.933	-0.635	0.000
H8	0.193	1.204	0.892
H9	0.193	1.204	-0.892
C10	0.000	0.601	0.000
H11	-2.312	1.252	0.000
S12	-1.751	0.035	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7771	1.7771	1.0952	2.5214	2.5214	2.1899	3.7877	3.7877	3.5072	5.8725	4.9551
H2	1.7771		1.7782	1.0955	2.5286	3.0892	2.1878	2.5845	3.1385	2.7996	5.1101	4.5007
H3	1.7771	1.7782		1.0955	3.0892	2.5286	2.1878	3.1385	2.5845	2.7996	5.1101	4.5007
C4	1.0952	1.0955	1.0955		2.1813	2.1813	1.5499	2.7844	2.7844	2.5526	4.9531	4.1797
H5	2.5214	2.5286	3.0892	2.1813		1.7712	1.0960	2.5059	3.0721	2.1704	4.0269	2.9213
H6	2.5214	3.0892	2.5286	2.1813	1.7712		1.0960	3.0721	2.5059	2.1704	4.0269	2.9213
C7	2.1899	2.1878	2.1878	1.5499	1.0960	1.0960		2.1741	2.1741	1.5482	3.7533	2.7660
H8	3.7877	2.5845	3.1385	2.7844	2.5059	3.0721	2.1741		1.7832	1.0939	2.6589	2.4369
H9	3.7877	3.1385	2.5845	2.7844	3.0721	2.5059	2.1741	1.7832		1.0939	2.6589	2.4369
C10	3.5072	2.7996	2.7996	2.5526	2.1704	2.1704	1.5482	1.0939	1.0939		2.4018	1.8398
H11	5.8725	5.1101	5.1101	4.9531	4.0269	4.0269	3.7533	2.6589	2.6589	2.4018		1.3394
S12	4.9551	4.5007	4.5007	4.1797	2.9213	2.9213	2.7660	2.4369	2.4369	1.8398	1.3394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.431	H1	C4	H3	108.431
H1	C4	C7	110.600	H2	C4	H3	108.500
H2	C4	C7	110.405	H3	C4	C7	110.405
C4	C7	H5	109.868	C4	C7	H6	109.868
C4	C7	C10	110.959	H5	C7	H6	107.806
H5	C7	C10	109.138	H6	C7	C10	109.138
C7	C10	H8	109.541	C7	C10	H9	109.541
C7	C10	S12	109.152	H8	C10	H9	109.186
H8	C10	S12	109.704	H9	C10	S12	109.704
C10	S12	H11	96.874

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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