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	hartrees
Energy at 0K	-556.468761
Energy at 298.15K
HF Energy	-556.140065
Nuclear repulsion energy	223.680866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2991	34.59
2	A'	3033	2910	4.17
3	A'	2714	2604	3.58
4	A'	1526	1464	6.73
5	A'	1513	1451	1.79
6	A'	1503	1442	0.53
7	A'	1500	1439	1.85
8	A'	1425	1367	1.88
9	A'	1407	1350	3.32
10	A'	1349	1294	5.69
11	A'	1262	1211	21.14
12	A'	1145	1099	1.41
13	A'	1081	1037	0.43
14	A'	1044	1001	0.10
15	A'	934	896	1.64
16	A'	855	820	0.72
17	A'	751	720	4.03
18	A'	393	377	0.66
19	A'	322	309	0.73
20	A'	153	147	1.15
21	A"	3124	2997	22.98
22	A"	3113	2986	38.15
23	A"	3079	2954	16.65
24	A"	3075	2950	29.75
25	A"	3057	2933	1.24
26	A"	3049	2925	36.15
27	A"	3041	2918	26.62
28	A"	1516	1455	7.08
29	A"	1347	1293	0.32
30	A"	1321	1267	0.60
31	A"	1243	1193	0.41
32	A"	1085	1041	0.99
33	A"	936	898	1.38
34	A"	798	766	0.03
35	A"	740	710	3.19
36	A"	244	234	0.02
37	A"	184	176	11.61
38	A"	110	106	0.67
39	A"	92	89	3.18

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.851	0.000
C2	-0.238	-0.983	0.000
C3	0.000	0.519	0.000
C4	-1.303	1.312	0.000
C5	-1.072	2.818	0.000
H6	0.893	-3.101	0.000
H7	-0.798	-1.278	0.884
H8	-0.798	-1.278	-0.884
H9	0.593	0.791	-0.876
H10	0.593	0.791	0.876
H11	-1.895	1.033	0.874
H12	-1.895	1.033	-0.874
H13	-2.014	3.364	0.000
H14	-0.507	3.127	0.880
H15	-0.507	3.127	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8321	2.7403	4.1449	5.2716	1.3401	2.4155	2.4155	2.8914	2.8914	4.4469	4.4469	6.2195	5.3940	5.3940
C2	1.8321		1.5206	2.5301	3.8915	2.4014	1.0874	1.0874	2.1456	2.1456	2.7518	2.7518	4.6956	4.2112	4.2112
C3	2.7403	1.5206		1.5254	2.5366	3.7288	2.1556	2.1556	1.0920	1.0920	2.1490	2.1490	3.4854	2.7983	2.7983
C4	4.1449	2.5301	1.5254		1.5239	4.9296	2.7827	2.7827	2.1524	2.1524	1.0920	1.0920	2.1714	2.1678	2.1678
C5	5.2716	3.8915	2.5366	1.5239		6.2370	4.1992	4.1992	2.7653	2.7653	2.1517	2.1517	1.0887	1.0897	1.0897
H6	1.3401	2.4014	3.7288	4.9296	6.2370		2.6395	2.6395	4.0009	4.0009	5.0622	5.0622	7.0886	6.4437	6.4437
H7	2.4155	1.0874	2.1556	2.7827	4.1992	2.6395		1.7680	3.0514	2.4929	2.5575	3.1036	4.8789	4.4138	4.7532
H8	2.4155	1.0874	2.1556	2.7827	4.1992	2.6395	1.7680		2.4929	3.0514	3.1036	2.5575	4.8789	4.7532	4.4138
H9	2.8914	2.1456	1.0920	2.1524	2.7653	4.0009	3.0514	2.4929		1.7517	3.0510	2.4991	3.7657	3.1220	2.5817
H10	2.8914	2.1456	1.0920	2.1524	2.7653	4.0009	2.4929	3.0514	1.7517		2.4991	3.0510	3.7657	2.5817	3.1220
H11	4.4469	2.7518	2.1490	1.0920	2.1517	5.0622	2.5575	3.1036	3.0510	2.4991		1.7488	2.4926	2.5116	3.0636
H12	4.4469	2.7518	2.1490	1.0920	2.1517	5.0622	3.1036	2.5575	2.4991	3.0510	1.7488		2.4926	3.0636	2.5116
H13	6.2195	4.6956	3.4854	2.1714	1.0887	7.0886	4.8789	4.8789	3.7657	3.7657	2.4926	2.4926		1.7604	1.7604
H14	5.3940	4.2112	2.7983	2.1678	1.0897	6.4437	4.4138	4.7532	3.1220	2.5817	2.5116	3.0636	1.7604		1.7596
H15	5.3940	4.2112	2.7983	2.1678	1.0897	6.4437	4.7532	4.4138	2.5817	3.1220	3.0636	2.5116	1.7604	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.290	S1	C2	H7	108.983
S1	C2	H8	108.983	C2	S1	H6	97.188
C2	C3	C4	112.327	C2	C3	H9	109.323
C2	C3	H10	109.323	C3	C2	H7	110.390
C3	C2	H8	110.390	C3	C4	C5	112.585
C3	C4	H11	109.255	C3	C4	H12	109.255
C4	C3	H9	109.527	C4	C3	H10	109.527
C4	C5	H13	111.345	C4	C5	H14	110.995
C4	C5	H15	110.995	C5	C4	H11	109.578
C5	C4	H12	109.578	H7	C2	H8	108.775
H9	C3	H10	106.652	H11	C4	H12	106.399
H13	C5	H14	107.830	H13	C5	H15	107.830
H14	C5	H15	107.684

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

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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