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	hartrees
Energy at 0K	-555.888012
Energy at 298.15K
HF Energy	-554.900491
Nuclear repulsion energy	225.086000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3007	26.06
2	A'	3114	2956	28.23
3	A'	3091	2934	40.82
4	A'	3088	2931	12.14
5	A'	3080	2924	0.34
6	A'	2769	2629	2.50
7	A'	1533	1456	6.34
8	A'	1520	1443	2.31
9	A'	1507	1431	0.12
10	A'	1504	1428	2.31
11	A'	1424	1352	3.17
12	A'	1406	1335	2.85
13	A'	1344	1276	7.50
14	A'	1262	1198	16.17
15	A'	1156	1097	1.71
16	A'	1108	1052	0.29
17	A'	1068	1014	0.13
18	A'	944	897	2.18
19	A'	865	821	1.11
20	A'	782	742	1.99
21	A'	393	373	0.65
22	A'	325	309	0.62
23	A'	150	142	1.15
24	A"	3162	3002	48.29
25	A"	3159	2999	0.45
26	A"	3125	2967	13.65
27	A"	3104	2947	0.34
28	A"	1528	1451	7.76
29	A"	1349	1280	0.26
30	A"	1322	1256	0.89
31	A"	1244	1181	0.56
32	A"	1091	1036	1.09
33	A"	937	890	1.31
34	A"	801	760	0.01
35	A"	752	714	3.08
36	A"	263	250	0.07
37	A"	205	195	14.37
38	A"	113	107	0.99
39	A"	97	92	3.13

Atom	x (Å)	y (Å)	z (Å)
S1	1.365	-1.833	0.000
C2	-0.240	-0.981	0.000
C3	0.000	0.513	0.000
C4	-1.297	1.301	0.000
C5	-1.058	2.799	0.000
H6	0.890	-3.079	0.000
H7	-0.801	-1.269	0.882
H8	-0.801	-1.269	-0.882
H9	0.590	0.783	-0.874
H10	0.590	0.783	0.874
H11	-1.884	1.022	0.872
H12	-1.884	1.022	-0.872
H13	-1.992	3.352	0.000
H14	-0.491	3.098	0.877
H15	-0.491	3.098	-0.877

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8172	2.7149	4.1121	5.2278	1.3333	2.4061	2.4061	2.8656	2.8656	4.4130	4.4130	6.1770	5.3413	5.3413
C2	1.8172		1.5139	2.5151	3.8679	2.3825	1.0844	1.0844	2.1368	2.1368	2.7349	2.7349	4.6740	4.1798	4.1798
C3	2.7149	1.5139		1.5172	2.5186	3.7010	2.1440	2.1440	1.0884	1.0884	2.1379	2.1379	3.4676	2.7729	2.7729
C4	4.1121	2.5151	1.5172		1.5170	4.8954	2.7620	2.7620	2.1427	2.1427	1.0880	1.0880	2.1656	2.1556	2.1556
C5	5.2278	3.8679	2.5186	1.5170		6.1923	4.1705	4.1705	2.7463	2.7463	2.1449	2.1449	1.0851	1.0862	1.0862
H6	1.3333	2.3825	3.7010	4.8954	6.1923		2.6293	2.6293	3.9713	3.9713	5.0277	5.0277	7.0470	6.3896	6.3896
H7	2.4061	1.0844	2.1440	2.7620	4.1705	2.6293		1.7645	3.0382	2.4791	2.5346	3.0827	4.8528	4.3775	4.7179
H8	2.4061	1.0844	2.1440	2.7620	4.1705	2.6293	1.7645		2.4791	3.0382	3.0827	2.5346	4.8528	4.7179	4.3775
H9	2.8656	2.1368	1.0884	2.1427	2.7463	3.9713	3.0382	2.4791		1.7481	3.0378	2.4856	3.7451	3.0970	2.5544
H10	2.8656	2.1368	1.0884	2.1427	2.7463	3.9713	2.4791	3.0382	1.7481		2.4856	3.0378	3.7451	2.5544	3.0970
H11	4.4130	2.7349	2.1379	1.0880	2.1449	5.0277	2.5346	3.0827	3.0378	2.4856		1.7448	2.4900	2.4994	3.0509
H12	4.4130	2.7349	2.1379	1.0880	2.1449	5.0277	3.0827	2.5346	2.4856	3.0378	1.7448		2.4900	3.0509	2.4994
H13	6.1770	4.6740	3.4676	2.1656	1.0851	7.0470	4.8528	4.8528	3.7451	3.7451	2.4900	2.4900		1.7564	1.7564
H14	5.3413	4.1798	2.7729	2.1556	1.0862	6.3896	4.3775	4.7179	3.0970	2.5544	2.4994	3.0509	1.7564		1.7545
H15	5.3413	4.1798	2.7729	2.1556	1.0862	6.3896	4.7179	4.3775	2.5544	3.0970	3.0509	2.4994	1.7564	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.838	S1	C2	H7	109.430
S1	C2	H8	109.430	C2	S1	H6	97.072
C2	C3	C4	112.148	C2	C3	H9	109.310
C2	C3	H10	109.310	C3	C2	H7	110.116
C3	C2	H8	110.116	C3	C4	C5	112.208
C3	C4	H11	109.185	C3	C4	H12	109.185
C4	C3	H9	109.539	C4	C3	H10	109.539
C4	C5	H13	111.585	C4	C5	H14	110.707
C4	C5	H15	110.707	C5	C4	H11	109.744
C5	C4	H12	109.744	H7	C2	H8	108.896
H9	C3	H10	106.851	H11	C4	H12	106.613
H13	C5	H14	107.985	H13	C5	H15	107.985
H14	C5	H15	107.729

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

using model chemistry: MP2=FULL/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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