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	hartrees
Energy at 0K	-31.595324
Energy at 298.15K	-31.603800
HF Energy	-31.064627
Nuclear repulsion energy	71.340883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3012	35.18
2	A'	3087	2941	48.15
3	A'	3078	2933	4.32
4	A'	3062	2917	27.76
5	A'	2707	2579	9.44
6	A'	1545	1472	6.48
7	A'	1529	1457	0.26
8	A'	1525	1453	3.50
9	A'	1448	1380	3.12
10	A'	1409	1342	7.47
11	A'	1304	1242	31.05
12	A'	1153	1099	4.46
13	A'	1076	1025	0.01
14	A'	944	900	1.32
15	A'	872	831	3.72
16	A'	763	727	1.25
17	A'	359	342	0.49
18	A'	228	217	2.46
19	A"	3166	3017	66.46
20	A"	3153	3004	1.61
21	A"	3130	2983	0.31
22	A"	1537	1464	9.37
23	A"	1344	1280	0.06
24	A"	1271	1211	1.07
25	A"	1092	1040	3.05
26	A"	884	842	0.06
27	A"	759	723	2.68
28	A"	247	235	0.18
29	A"	173	165	19.32
30	A"	104	99	6.39

Atom	x (Å)	y (Å)	z (Å)
H1	3.070	-1.068	0.000
H2	2.648	0.406	0.887
H3	2.648	0.406	-0.887
C4	2.413	-0.193	0.000
H5	0.724	-1.232	0.884
H6	0.724	-1.232	-0.884
C7	0.934	-0.618	0.000
H8	0.182	1.210	0.892
H9	0.182	1.210	-0.892
C10	0.000	0.601	0.000
H11	-2.319	1.244	0.000
S12	-1.746	0.020	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7720	1.7720	1.0951	2.5120	2.5120	2.1831	3.7846	3.7846	3.4942	5.8640	4.9372
H2	1.7720		1.7747	1.0959	2.5265	3.0856	2.1847	2.5930	3.1447	2.7991	5.1143	4.4989
H3	1.7720	1.7747		1.0959	3.0856	2.5265	2.1847	3.1447	2.5930	2.7991	5.1143	4.4989
C4	1.0951	1.0959	1.0959		2.1709	2.1709	1.5387	2.7813	2.7813	2.5396	4.9448	4.1639
H5	2.5120	2.5265	3.0856	2.1709		1.7679	1.0967	2.5012	3.0675	2.1598	4.0216	2.9069
H6	2.5120	3.0856	2.5265	2.1709	1.7679		1.0967	3.0675	2.5012	2.1598	4.0216	2.9069
C7	2.1831	2.1847	2.1847	1.5387	1.0967	1.0967		2.1678	2.1678	1.5350	3.7478	2.7545
H8	3.7846	2.5930	3.1447	2.7813	2.5012	3.0675	2.1678		1.7838	1.0953	2.6557	2.4351
H9	3.7846	3.1447	2.5930	2.7813	3.0675	2.5012	2.1678	1.7838		1.0953	2.6557	2.4351
C10	3.4942	2.7991	2.7991	2.5396	2.1598	2.1598	1.5350	1.0953	1.0953		2.4066	1.8401
H11	5.8640	5.1143	5.1143	4.9448	4.0216	4.0216	3.7478	2.6557	2.6557	2.4066		1.3519
S12	4.9372	4.4989	4.4989	4.1639	2.9069	2.9069	2.7545	2.4351	2.4351	1.8401	1.3519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.950	H1	C4	H3	107.950
H1	C4	C7	110.844	H2	C4	H3	108.134
H2	C4	C7	110.920	H3	C4	C7	110.920
C4	C7	H5	109.782	C4	C7	H6	109.782
C4	C7	C10	111.425	H5	C7	H6	107.411
H5	C7	C10	109.175	H6	C7	C10	109.175
C7	C10	H8	109.885	C7	C10	H9	109.885
C7	C10	S12	109.060	H8	C10	H9	109.037
H8	C10	S12	109.480	H9	C10	S12	109.480
C10	S12	H11	96.671

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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