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	hartrees
Energy at 0K
Energy at 298.15K	-0.032153
HF Energy	-0.032153
Nuclear repulsion energy	120.257946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2790	2964	23.36
2	A'	2750	2921	67.97
3	A'	2737	2908	6.39
4	A'	2728	2898	14.21
5	A'	2703	2872	11.23
6	A'	2697	2865	41.84
7	A'	1344	1428	44.17
8	A'	1320	1403	39.62
9	A'	1307	1388	14.18
10	A'	1286	1367	18.61
11	A'	1280	1360	36.38
12	A'	1275	1354	23.33
13	A'	1261	1340	27.63
14	A'	1231	1308	1.54
15	A'	1180	1254	8.61
16	A'	1167	1240	2.12
17	A'	1136	1207	10.08
18	A'	957	1017	36.25
19	A'	832	884	68.76
20	A'	784	832	1.47
21	A'	404	430	6.37
22	A'	320	340	3.15
23	A'	164	175	9.00
24	A"	2702	2871	103.19
25	A"	2682	2849	60.22
26	A"	2667	2834	9.87
27	A"	2654	2819	0.66
28	A"	1262	1341	35.28
29	A"	1192	1266	2.12
30	A"	1182	1256	1.24
31	A"	1131	1202	2.53
32	A"	1025	1089	3.01
33	A"	923	981	8.11
34	A"	813	864	3.10
35	A"	750	797	46.02
36	A"	157	167	0.02
37	A"	106	113	15.31
38	A"	77	82	2.51
39	A"	69	74	3.63

Atom	x (Å)	y (Å)	z (Å)
S1	1.400	-1.796	0.000
C2	-0.246	-1.003	0.000
C3	0.000	0.501	0.000
C4	-1.328	1.275	0.000
C5	-1.095	2.784	0.000
H6	1.019	-3.090	0.000
H7	-0.818	-1.318	0.891
H8	-0.818	-1.318	-0.891
H9	0.602	0.797	-0.884
H10	0.602	0.797	0.884
H11	-1.931	0.991	0.885
H12	-1.931	0.991	-0.885
H13	-2.044	3.331	0.000
H14	-0.531	3.106	0.883
H15	-0.531	3.106	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8276	2.6899	4.1083	5.2157	1.3489	2.4378	2.4378	2.8536	2.8536	4.4326	4.4326	6.1771	5.3428	5.3428
C2	1.8276		1.5235	2.5219	3.8807	2.4414	1.1048	1.1048	2.1770	2.1770	2.7560	2.7560	4.6923	4.2127	4.2127
C3	2.6899	1.5235		1.5377	2.5323	3.7329	2.1841	2.1841	1.1097	1.1097	2.1800	2.1800	3.4918	2.8021	2.8021
C4	4.1083	2.5219	1.5377		1.5266	4.9569	2.7891	2.7891	2.1761	2.1761	1.1076	1.1076	2.1772	2.1837	2.1837
C5	5.2157	3.8807	2.5323	1.5266		6.2433	4.2066	4.2066	2.7585	2.7585	2.1672	2.1672	1.0960	1.0962	1.0962
H6	1.3489	2.4414	3.7329	4.9569	6.2433		2.7042	2.7042	4.0082	4.0082	5.1133	5.1133	7.1152	6.4486	6.4486
H7	2.4378	1.1048	2.1841	2.7891	4.2066	2.7042		1.7829	3.1048	2.5469	2.5631	3.1183	4.8901	4.4335	4.7755
H8	2.4378	1.1048	2.1841	2.7891	4.2066	2.7042	1.7829		2.5469	3.1048	3.1183	2.5631	4.8901	4.7755	4.4335
H9	2.8536	2.1770	1.1097	2.1761	2.7585	4.0082	3.1048	2.5469		1.7685	3.0954	2.5402	3.7693	3.1211	2.5724
H10	2.8536	2.1770	1.1097	2.1761	2.7585	4.0082	2.5469	3.1048	1.7685		2.5402	3.0954	3.7693	2.5724	3.1211
H11	4.4326	2.7560	2.1800	1.1076	2.1672	5.1133	2.5631	3.1183	3.0954	2.5402		1.7691	2.5046	2.5369	3.0920
H12	4.4326	2.7560	2.1800	1.1076	2.1672	5.1133	3.1183	2.5631	2.5402	3.0954	1.7691		2.5046	3.0920	2.5369
H13	6.1771	4.6923	3.4918	2.1772	1.0960	7.1152	4.8901	4.8901	3.7693	3.7693	2.5046	2.5046		1.7666	1.7666
H14	5.3428	4.2127	2.8021	2.1837	1.0962	6.4486	4.4335	4.7755	3.1211	2.5724	2.5369	3.0920	1.7666		1.7662
H15	5.3428	4.2127	2.8021	2.1837	1.0962	6.4486	4.7755	4.4335	2.5724	3.1211	3.0920	2.5369	1.7666	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	106.423	S1	C2	H7	110.013
S1	C2	H8	110.013	C2	S1	H6	99.346
C2	C3	C4	110.943	C2	C3	H9	110.549
C2	C3	H10	110.549	C3	C2	H7	111.409
C3	C2	H8	111.409	C3	C4	C5	111.458
C3	C4	H11	109.928	C3	C4	H12	109.928
C4	C3	H9	109.504	C4	C3	H10	109.504
C4	C5	H13	111.167	C4	C5	H14	111.673
C4	C5	H15	111.673	C5	C4	H11	109.692
C5	C4	H12	109.692	H7	C2	H8	107.589
H9	C3	H10	105.653	H11	C4	H12	105.996
H13	C5	H14	107.381	H13	C5	H15	107.381
H14	C5	H15	107.330

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: PM6

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 C4H9SH (1-Butanethiol)

using model chemistry: PM6

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)