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	hartrees
Energy at 0K	-555.181610
Energy at 298.15K
HF Energy	-554.702179
Nuclear repulsion energy	219.062039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3122	41.32
2	A'	3097	3097	24.74
3	A'	3045	3045	41.07
4	A'	3043	3043	11.84
5	A'	3029	3029	18.68
6	A'	2478	2478	60.69
7	A'	1579	1579	5.91
8	A'	1565	1565	1.09
9	A'	1560	1560	2.13
10	A'	1552	1552	2.71
11	A'	1485	1485	2.76
12	A'	1447	1447	4.48
13	A'	1402	1402	13.74
14	A'	1317	1317	24.63
15	A'	1163	1163	2.85
16	A'	1101	1101	1.09
17	A'	1054	1054	0.85
18	A'	939	939	3.15
19	A'	829	829	4.33
20	A'	715	715	3.75
21	A'	397	397	1.25
22	A'	320	320	1.40
23	A'	152	152	2.06
24	A"	3158	3158	25.99
25	A"	3118	3118	55.65
26	A"	3087	3087	21.37
27	A"	3059	3059	4.98
28	A"	1565	1565	7.04
29	A"	1370	1370	0.09
30	A"	1357	1357	1.01
31	A"	1293	1293	0.23
32	A"	1117	1117	0.78
33	A"	967	967	1.67
34	A"	827	827	0.05
35	A"	761	761	3.82
36	A"	246	246	0.02
37	A"	164	164	19.88
38	A"	111	111	4.91
39	A"	94	94	4.99

Atom	x (Å)	y (Å)	z (Å)
S1	1.382	-1.925	0.000
C2	-0.280	-0.976	0.000
C3	0.000	0.536	0.000
C4	-1.307	1.368	0.000
C5	-1.039	2.891	0.000
H6	0.844	-3.198	0.000
H7	-0.843	-1.267	0.895
H8	-0.843	-1.267	-0.895
H9	0.601	0.800	-0.886
H10	0.601	0.800	0.886
H11	-1.908	1.097	0.885
H12	-1.908	1.097	-0.885
H13	-1.982	3.458	0.000
H14	-0.463	3.185	0.891
H15	-0.463	3.185	-0.891

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9141	2.8228	4.2513	5.3908	1.3824	2.4874	2.4874	2.9701	2.9701	4.5547	4.5547	6.3480	5.5058	5.5058
C2	1.9141		1.5382	2.5591	3.9414	2.4903	1.0965	1.0965	2.1718	2.1718	2.7810	2.7810	4.7498	4.2598	4.2598
C3	2.8228	1.5382		1.5488	2.5742	3.8287	2.1821	2.1821	1.1026	1.1026	2.1768	2.1768	3.5307	2.8330	2.8330
C4	4.2513	2.5591	1.5488		1.5466	5.0475	2.8207	2.8207	2.1785	2.1785	1.1036	1.1036	2.1967	2.1927	2.1927
C5	5.3908	3.9414	2.5742	1.5466		6.3742	4.2576	4.2576	2.8016	2.8016	2.1805	2.1805	1.0998	1.1009	1.1009
H6	1.3824	2.4903	3.8287	5.0475	6.3742		2.7166	2.7166	4.1025	4.1025	5.1781	5.1781	7.2316	6.5767	6.5767
H7	2.4874	1.0965	2.1821	2.8207	4.2576	2.7166		1.7902	3.0867	2.5211	2.5929	3.1452	4.9418	4.4681	4.8117
H8	2.4874	1.0965	2.1821	2.8207	4.2576	2.7166	1.7902		2.5211	3.0867	3.1452	2.5929	4.9418	4.8117	4.4681
H9	2.9701	2.1718	1.1026	2.1785	2.8016	4.1025	3.0867	2.5211		1.7719	3.0853	2.5264	3.8107	3.1588	2.6118
H10	2.9701	2.1718	1.1026	2.1785	2.8016	4.1025	2.5211	3.0867	1.7719		2.5264	3.0853	3.8107	2.6118	3.1588
H11	4.5547	2.7810	2.1768	1.1036	2.1805	5.1781	2.5929	3.1452	3.0853	2.5264		1.7700	2.5221	2.5390	3.0983
H12	4.5547	2.7810	2.1768	1.1036	2.1805	5.1781	3.1452	2.5929	2.5264	3.0853	1.7700		2.5221	3.0983	2.5390
H13	6.3480	4.7498	3.5307	2.1967	1.0998	7.2316	4.9418	4.9418	3.8107	3.8107	2.5221	2.5221		1.7818	1.7818
H14	5.5058	4.2598	2.8330	2.1927	1.1009	6.5767	4.4681	4.8117	3.1588	2.6118	2.5390	3.0983	1.7818		1.7812
H15	5.5058	4.2598	2.8330	2.1927	1.1009	6.5767	4.8117	4.4681	2.6118	3.1588	3.0983	2.5390	1.7818	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.219	S1	C2	H7	108.342
S1	C2	H8	108.342	C2	S1	H6	96.803
C2	C3	C4	111.991	C2	C3	H9	109.546
C2	C3	H10	109.546	C3	C2	H7	110.716
C3	C2	H8	110.716	C3	C4	C5	112.534
C3	C4	H11	109.152	C3	C4	H12	109.152
C4	C3	H9	109.345	C4	C3	H10	109.345
C4	C5	H13	111.085	C4	C5	H14	110.709
C4	C5	H15	110.709	C5	C4	H11	109.596
C5	C4	H12	109.596	H7	C2	H8	109.438
H9	C3	H10	106.935	H11	C4	H12	106.634
H13	C5	H14	108.117	H13	C5	H15	108.117
H14	C5	H15	107.988

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: MP3=FULL/6-31G

States and conformations

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