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	hartrees
Energy at 0K	-556.109320
Energy at 298.15K
HF Energy	-555.964187
Nuclear repulsion energy	219.864081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3140	41.11
2	A'	3107	3107	27.81
3	A'	3061	3061	40.88
4	A'	3058	3058	14.38
5	A'	3044	3044	19.65
6	A'	2520	2520	58.24
7	A'	1576	1576	6.67
8	A'	1562	1562	1.44
9	A'	1556	1556	1.59
10	A'	1545	1545	2.83
11	A'	1478	1478	2.53
12	A'	1434	1434	4.54
13	A'	1392	1392	11.94
14	A'	1309	1309	31.77
15	A'	1162	1162	3.58
16	A'	1095	1095	1.50
17	A'	1051	1051	1.30
18	A'	940	940	2.99
19	A'	826	826	3.60
20	A'	704	704	7.37
21	A'	397	397	1.33
22	A'	318	318	2.05
23	A'	153	153	2.24
24	A"	3172	3172	27.20
25	A"	3136	3136	56.05
26	A"	3107	3107	17.84
27	A"	3077	3077	5.97
28	A"	1563	1563	7.79
29	A"	1371	1371	0.11
30	A"	1352	1352	0.74
31	A"	1282	1282	0.39
32	A"	1112	1112	0.58
33	A"	965	965	2.07
34	A"	827	827	0.04
35	A"	770	770	4.99
36	A"	244	244	0.01
37	A"	161	161	20.73
38	A"	110	110	4.11
39	A"	95	95	6.40

Atom	x (Å)	y (Å)	z (Å)
S1	1.371	-1.924	0.000
C2	-0.286	-0.970	0.000
C3	0.000	0.534	0.000
C4	-1.297	1.369	0.000
C5	-1.023	2.883	0.000
H6	0.835	-3.192	0.000
H7	-0.845	-1.262	0.891
H8	-0.845	-1.262	-0.891
H9	0.601	0.793	-0.882
H10	0.601	0.793	0.882
H11	-1.898	1.104	0.880
H12	-1.898	1.104	-0.880
H13	-1.957	3.454	0.000
H14	-0.448	3.177	0.886
H15	-0.448	3.177	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9119	2.8144	4.2377	5.3698	1.3770	2.4783	2.4783	2.9584	2.9584	4.5421	4.5421	6.3243	5.4872	5.4872
C2	1.9119		1.5305	2.5475	3.9222	2.4895	1.0923	1.0923	2.1609	2.1609	2.7703	2.7703	4.7286	4.2428	4.2428
C3	2.8144	1.5305		1.5422	2.5618	3.8189	2.1763	2.1763	1.0977	1.0977	2.1687	2.1687	3.5151	2.8229	2.8229
C4	4.2377	2.5475	1.5422		1.5384	5.0349	2.8147	2.8147	2.1699	2.1699	1.0988	1.0988	2.1871	2.1847	2.1847
C5	5.3698	3.9222	2.5618	1.5384		6.3530	4.2437	4.2437	2.7893	2.7893	2.1693	2.1693	1.0951	1.0961	1.0961
H6	1.3770	2.4895	3.8189	5.0349	6.3530		2.7096	2.7096	4.0885	4.0885	5.1677	5.1677	7.2090	6.5571	6.5571
H7	2.4783	1.0923	2.1763	2.8147	4.2437	2.7096		1.7829	3.0754	2.5129	2.5903	3.1383	4.9269	4.4568	4.7981
H8	2.4783	1.0923	2.1763	2.8147	4.2437	2.7096	1.7829		2.5129	3.0754	3.1383	2.5903	4.9269	4.7981	4.4568
H9	2.9584	2.1609	1.0977	2.1699	2.7893	4.0885	3.0754	2.5129		1.7631	3.0735	2.5182	3.7948	3.1472	2.6042
H10	2.9584	2.1609	1.0977	2.1699	2.7893	4.0885	2.5129	3.0754	1.7631		2.5182	3.0735	3.7948	2.6042	3.1472
H11	4.5421	2.7703	2.1687	1.0988	2.1693	5.1677	2.5903	3.1383	3.0735	2.5182		1.7610	2.5101	2.5297	3.0853
H12	4.5421	2.7703	2.1687	1.0988	2.1693	5.1677	3.1383	2.5903	2.5182	3.0735	1.7610		2.5101	3.0853	2.5297
H13	6.3243	4.7286	3.5151	2.1871	1.0951	7.2090	4.9269	4.9269	3.7948	3.7948	2.5101	2.5101		1.7718	1.7718
H14	5.4872	4.2428	2.8229	2.1847	1.0961	6.5571	4.4568	4.7981	3.1472	2.6042	2.5297	3.0853	1.7718		1.7715
H15	5.4872	4.2428	2.8229	2.1847	1.0961	6.5571	4.7981	4.4568	2.6042	3.1472	3.0853	2.5297	1.7718	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.183	S1	C2	H7	108.042
S1	C2	H8	108.042	C2	S1	H6	97.047
C2	C3	C4	112.012	C2	C3	H9	109.506
C2	C3	H10	109.506	C3	C2	H7	111.042
C3	C2	H8	111.042	C3	C4	C5	112.525
C3	C4	H11	109.258	C3	C4	H12	109.258
C4	C3	H9	109.415	C4	C3	H10	109.415
C4	C5	H13	111.178	C4	C5	H14	110.926
C4	C5	H15	110.926	C5	C4	H11	109.554
C5	C4	H12	109.554	H7	C2	H8	109.393
H9	C3	H10	106.850	H11	C4	H12	106.511
H13	C5	H14	107.922	H13	C5	H15	107.922
H14	C5	H15	107.824

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G

States and conformations

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