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	hartrees
Energy at 0K	-555.575887
Energy at 298.15K
HF Energy	-554.824397
Nuclear repulsion energy	224.044103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3019	31.28
2	A'	3139	2948	33.40
3	A'	3116	2927	38.07
4	A'	3113	2924	27.07
5	A'	3106	2917	3.11
6	A'	2829	2657	12.32
7	A'	1555	1460	5.88
8	A'	1543	1449	2.05
9	A'	1536	1442	1.20
10	A'	1531	1438	2.03
11	A'	1459	1370	3.26
12	A'	1442	1354	6.10
13	A'	1383	1299	16.17
14	A'	1299	1220	19.22
15	A'	1170	1099	1.78
16	A'	1117	1049	0.35
17	A'	1077	1011	0.12
18	A'	959	900	2.97
19	A'	884	830	2.01
20	A'	788	740	1.46
21	A'	400	376	0.94
22	A'	332	312	0.81
23	A'	155	146	1.45
24	A"	3211	3016	53.44
25	A"	3207	3012	5.19
26	A"	3173	2980	18.94
27	A"	3154	2962	1.46
28	A"	1547	1453	8.33
29	A"	1357	1274	0.39
30	A"	1339	1257	1.62
31	A"	1268	1191	0.44
32	A"	1113	1045	2.02
33	A"	956	898	1.28
34	A"	820	770	0.06
35	A"	760	714	2.15
36	A"	256	240	0.01
37	A"	117	110	3.58
38	A"	111	104	1.01
39	A"	58	55	17.46

Atom	x (Å)	y (Å)	z (Å)
S1	1.382	-1.841	0.000
C2	-0.227	-0.984	0.000
C3	0.000	0.520	0.000
C4	-1.309	1.301	0.000
C5	-1.086	2.808	0.000
H6	0.897	-3.080	0.000
H7	-0.794	-1.270	0.885
H8	-0.794	-1.270	-0.885
H9	0.587	0.799	-0.878
H10	0.587	0.799	0.878
H11	-1.897	1.017	0.876
H12	-1.897	1.017	-0.876
H13	-2.031	3.349	0.000
H14	-0.523	3.115	0.881
H15	-0.523	3.115	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8228	2.7352	4.1366	5.2632	1.3312	2.4176	2.4176	2.8929	2.8929	4.4367	4.4367	6.2113	5.3820	5.3820
C2	1.8228		1.5210	2.5284	3.8885	2.3777	1.0892	1.0892	2.1478	2.1478	2.7497	2.7497	4.6938	4.2037	4.2037
C3	2.7352	1.5210		1.5244	2.5330	3.7095	2.1487	2.1487	1.0926	1.0926	2.1476	2.1476	3.4827	2.7905	2.7905
C4	4.1366	2.5284	1.5244		1.5238	4.9045	2.7672	2.7672	2.1493	2.1493	1.0926	1.0926	2.1716	2.1650	2.1650
C5	5.2632	3.8885	2.5330	1.5238		6.2128	4.1833	4.1833	2.7583	2.7583	2.1526	2.1526	1.0889	1.0897	1.0897
H6	1.3312	2.3777	3.7095	4.9045	6.2128		2.6298	2.6298	3.9888	3.9888	5.0352	5.0352	7.0639	6.4165	6.4165
H7	2.4176	1.0892	2.1487	2.7672	4.1833	2.6298		1.7698	3.0490	2.4876	2.5390	3.0900	4.8629	4.3939	4.7354
H8	2.4176	1.0892	2.1487	2.7672	4.1833	2.6298	1.7698		2.4876	3.0490	3.0900	2.5390	4.8629	4.7354	4.3939
H9	2.8929	2.1478	1.0926	2.1493	2.7583	3.9888	3.0490	2.4876		1.7562	3.0489	2.4935	3.7590	3.1134	2.5689
H10	2.8929	2.1478	1.0926	2.1493	2.7583	3.9888	2.4876	3.0490	1.7562		2.4935	3.0489	3.7590	2.5689	3.1134
H11	4.4367	2.7497	2.1476	1.0926	2.1526	5.0352	2.5390	3.0900	3.0489	2.4935		1.7527	2.4948	2.5082	3.0625
H12	4.4367	2.7497	2.1476	1.0926	2.1526	5.0352	3.0900	2.5390	2.4935	3.0489	1.7527		2.4948	3.0625	2.5082
H13	6.2113	4.6938	3.4827	2.1716	1.0889	7.0639	4.8629	4.8629	3.7590	3.7590	2.4948	2.4948		1.7622	1.7622
H14	5.3820	4.2037	2.7905	2.1650	1.0897	6.4165	4.3939	4.7354	3.1134	2.5689	2.5082	3.0625	1.7622		1.7616
H15	5.3820	4.2037	2.7905	2.1650	1.0897	6.4165	4.7354	4.3939	2.5689	3.1134	3.0625	2.5082	1.7622	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.436	S1	C2	H7	109.656
S1	C2	H8	109.656	C2	S1	H6	96.609
C2	C3	C4	112.242	C2	C3	H9	109.434
C2	C3	H10	109.434	C3	C2	H7	109.702
C3	C2	H8	109.702	C3	C4	C5	112.398
C3	C4	H11	109.187	C3	C4	H12	109.187
C4	C3	H9	109.316	C4	C3	H10	109.316
C4	C5	H13	111.354	C4	C5	H14	110.775
C4	C5	H15	110.775	C5	C4	H11	109.618
C5	C4	H12	109.618	H7	C2	H8	108.674
H9	C3	H10	106.958	H11	C4	H12	106.666
H13	C5	H14	107.970	H13	C5	H15	107.970
H14	C5	H15	107.859

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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