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	hartrees
Energy at 0K	-556.574564
Energy at 298.15K
HF Energy	-556.574564
Nuclear repulsion energy	219.711460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3000	43.24
2	A'	3087	2970	29.29
3	A'	3043	2927	42.42
4	A'	3039	2924	15.41
5	A'	3024	2909	20.73
6	A'	2502	2407	60.61
7	A'	1559	1499	7.26
8	A'	1544	1485	1.34
9	A'	1538	1480	1.84
10	A'	1527	1469	2.38
11	A'	1461	1405	2.46
12	A'	1417	1363	4.76
13	A'	1377	1325	10.47
14	A'	1292	1243	33.24
15	A'	1150	1106	3.87
16	A'	1083	1042	1.73
17	A'	1042	1002	1.51
18	A'	932	896	2.88
19	A'	820	789	3.24
20	A'	693	667	8.86
21	A'	395	380	1.39
22	A'	315	303	2.28
23	A'	153	148	2.29
24	A"	3152	3032	29.93
25	A"	3115	2996	59.18
26	A"	3086	2968	15.94
27	A"	3054	2938	6.37
28	A"	1544	1486	8.21
29	A"	1359	1307	0.11
30	A"	1337	1286	0.61
31	A"	1263	1215	0.51
32	A"	1099	1057	0.46
33	A"	955	919	2.34
34	A"	819	788	0.03
35	A"	767	737	5.87
36	A"	240	230	0.00
37	A"	155	149	19.46
38	A"	108	104	3.25
39	A"	94	90	8.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.369	-1.929	0.000
C2	-0.288	-0.968	0.000
C3	0.000	0.534	0.000
C4	-1.294	1.373	0.000
C5	-1.018	2.886	0.000
H6	0.827	-3.198	0.000
H7	-0.847	-1.263	0.892
H8	-0.847	-1.263	-0.892
H9	0.603	0.792	-0.882
H10	0.603	0.792	0.882
H11	-1.898	1.110	0.880
H12	-1.898	1.110	-0.880
H13	-1.952	3.459	0.000
H14	-0.443	3.182	0.886
H15	-0.443	3.182	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9154	2.8178	4.2419	5.3736	1.3803	2.4796	2.4796	2.9607	2.9607	4.5476	4.5476	6.3289	5.4939	5.4939
C2	1.9154		1.5296	2.5480	3.9220	2.4934	1.0931	1.0931	2.1604	2.1604	2.7720	2.7720	4.7291	4.2458	4.2458
C3	2.8178	1.5296		1.5422	2.5623	3.8229	2.1781	2.1781	1.0984	1.0984	2.1701	2.1701	3.5162	2.8265	2.8265
C4	4.2419	2.5480	1.5422		1.5373	5.0393	2.8188	2.8188	2.1709	2.1709	1.0997	1.0997	2.1869	2.1862	2.1862
C5	5.3736	3.9220	2.5623	1.5373		6.3573	4.2470	4.2470	2.7907	2.7907	2.1685	2.1685	1.0959	1.0970	1.0970
H6	1.3803	2.4934	3.8229	5.0393	6.3573		2.7094	2.7094	4.0923	4.0923	5.1728	5.1728	7.2136	6.5649	6.5649
H7	2.4796	1.0931	2.1781	2.8188	4.2470	2.7094		1.7835	3.0773	2.5150	2.5954	3.1427	4.9309	4.4632	4.8041
H8	2.4796	1.0931	2.1781	2.8188	4.2470	2.7094	1.7835		2.5150	3.0773	3.1427	2.5954	4.9309	4.8041	4.4632
H9	2.9607	2.1604	1.0984	2.1709	2.7907	4.0923	3.0773	2.5150		1.7631	3.0756	2.5209	3.7970	3.1508	2.6085
H10	2.9607	2.1604	1.0984	2.1709	2.7907	4.0923	2.5150	3.0773	1.7631		2.5209	3.0756	3.7970	2.6085	3.1508
H11	4.5476	2.7720	2.1701	1.0997	2.1685	5.1728	2.5954	3.1427	3.0756	2.5209		1.7609	2.5091	2.5318	3.0870
H12	4.5476	2.7720	2.1701	1.0997	2.1685	5.1728	3.1427	2.5954	2.5209	3.0756	1.7609		2.5091	3.0870	2.5318
H13	6.3289	4.7291	3.5162	2.1869	1.0959	7.2136	4.9309	4.9309	3.7970	3.7970	2.5091	2.5091		1.7719	1.7719
H14	5.4939	4.2458	2.8265	2.1862	1.0970	6.5649	4.4632	4.8041	3.1508	2.6085	2.5318	3.0870	1.7719		1.7716
H15	5.4939	4.2458	2.8265	2.1862	1.0970	6.5649	4.8041	4.4632	2.6085	3.1508	3.0870	2.5318	1.7719	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.248	S1	C2	H7	107.868
S1	C2	H8	107.868	C2	S1	H6	96.985
C2	C3	C4	112.092	C2	C3	H9	109.488
C2	C3	H10	109.488	C3	C2	H7	111.204
C3	C2	H8	111.204	C3	C4	C5	112.618
C3	C4	H11	109.305	C3	C4	H12	109.305
C4	C3	H9	109.441	C4	C3	H10	109.441
C4	C5	H13	111.202	C4	C5	H14	111.077
C4	C5	H15	111.077	C5	C4	H11	109.521
C5	C4	H12	109.521	H7	C2	H8	109.331
H9	C3	H10	106.746	H11	C4	H12	106.377
H13	C5	H14	107.810	H13	C5	H15	107.810
H14	C5	H15	107.703

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

using model chemistry: B3LYP/6-31G

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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Number	Element	Mulliken
1	S	0.001
2	C	-0.466
3	C	-0.228
4	C	-0.239
5	C	-0.405
6	H	0.042
7	H	0.170
8	H	0.170
9	H	0.147
10	H	0.147
11	H	0.128
12	H	0.128
13	H	0.134
14	H	0.136
15	H	0.136

	x	y	z	Total
	-2.153	0.309	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	8.867	-1.532	0.000
y	-1.532	10.691	0.000
z	0.000	0.000	6.879

<r²>	270.673
(<r²>)^1/2	16.452

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

using model chemistry: B3LYP/6-31G

States and conformations

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