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	hartrees
Energy at 0K	-555.618931
Energy at 298.15K
HF Energy	-554.847119
Nuclear repulsion energy	222.654734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3062	30.38
2	A'	3087	2992	30.42
3	A'	3062	2968	37.37
4	A'	3060	2966	25.84
5	A'	3052	2958	0.18
6	A'	2753	2668	3.13
7	A'	1498	1452	5.31
8	A'	1486	1440	1.86
9	A'	1476	1430	0.33
10	A'	1475	1429	1.94
11	A'	1398	1355	2.22
12	A'	1384	1341	3.91
13	A'	1321	1281	8.05
14	A'	1239	1201	18.23
15	A'	1140	1105	1.05
16	A'	1097	1063	0.21
17	A'	1058	1025	0.14
18	A'	927	899	1.72
19	A'	850	824	1.20
20	A'	762	739	3.29
21	A'	390	378	0.68
22	A'	324	314	0.74
23	A'	151	146	1.19
24	A"	3157	3060	30.36
25	A"	3153	3056	22.35
26	A"	3118	3022	18.59
27	A"	3098	3003	0.37
28	A"	1493	1447	6.98
29	A"	1322	1282	0.35
30	A"	1299	1259	0.80
31	A"	1222	1185	0.45
32	A"	1074	1041	1.26
33	A"	922	893	1.22
34	A"	788	764	0.02
35	A"	736	713	2.41
36	A"	252	244	0.03
37	A"	178	172	12.43
38	A"	110	106	1.10
39	A"	92	89	3.76

Atom	x (Å)	y (Å)	z (Å)
S1	1.385	-1.848	0.000
C2	-0.242	-0.989	0.000
C3	0.000	0.520	0.000
C4	-1.313	1.309	0.000
C5	-1.077	2.822	0.000
H6	0.907	-3.109	0.000
H7	-0.807	-1.284	0.896
H8	-0.807	-1.284	-0.896
H9	0.597	0.794	-0.887
H10	0.597	0.794	0.887
H11	-1.908	1.025	0.885
H12	-1.908	1.025	-0.885
H13	-2.027	3.377	0.000
H14	-0.506	3.129	0.890
H15	-0.506	3.129	-0.890

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8394	2.7431	4.1526	5.2792	1.3492	2.4343	2.4343	2.8963	2.8963	4.4588	4.4588	6.2404	5.3975	5.3975
C2	1.8394		1.5280	2.5352	3.9014	2.4112	1.0998	1.0998	2.1609	2.1609	2.7598	2.7598	4.7170	4.2209	4.2209
C3	2.7431	1.5280		1.5319	2.5417	3.7407	2.1696	2.1696	1.1038	1.1038	2.1632	2.1632	3.5032	2.8024	2.8024
C4	4.1526	2.5352	1.5319		1.5316	4.9442	2.7892	2.7892	2.1680	2.1680	1.1035	1.1035	2.1881	2.1809	2.1809
C5	5.2792	3.9014	2.5417	1.5316		6.2542	4.2111	4.2111	2.7751	2.7751	2.1686	2.1686	1.1002	1.1012	1.1012
H6	1.3492	2.4112	3.7407	4.9442	6.2542		2.6592	2.6592	4.0150	4.0150	5.0791	5.0791	7.1189	6.4575	6.4575
H7	2.4343	1.0998	2.1696	2.7892	4.2111	2.6592		1.7922	3.0771	2.5079	2.5579	3.1170	4.9005	4.4227	4.7697
H8	2.4343	1.0998	2.1696	2.7892	4.2111	2.6592	1.7922		2.5079	3.0771	3.1170	2.5579	4.9005	4.7697	4.4227
H9	2.8963	2.1609	1.1038	2.1680	2.7751	4.0150	3.0771	2.5079		1.7737	3.0771	2.5157	3.7873	3.1341	2.5818
H10	2.8963	2.1609	1.1038	2.1680	2.7751	4.0150	2.5079	3.0771	1.7737		2.5157	3.0771	3.7873	2.5818	3.1341
H11	4.4588	2.7598	2.1632	1.1035	2.1686	5.0791	2.5579	3.1170	3.0771	2.5157		1.7703	2.5159	2.5282	3.0891
H12	4.4588	2.7598	2.1632	1.1035	2.1686	5.0791	3.1170	2.5579	2.5157	3.0771	1.7703		2.5159	3.0891	2.5282
H13	6.2404	4.7170	3.5032	2.1881	1.1002	7.1189	4.9005	4.9005	3.7873	3.7873	2.5159	2.5159		1.7800	1.7800
H14	5.3975	4.2209	2.8024	2.1809	1.1012	6.4575	4.4227	4.7697	3.1341	2.5818	2.5282	3.0891	1.7800		1.7800
H15	5.3975	4.2209	2.8024	2.1809	1.1012	6.4575	4.7697	4.4227	2.5818	3.1341	3.0891	2.5282	1.7800	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.740	S1	C2	H7	109.230
S1	C2	H8	109.230	C2	S1	H6	97.062
C2	C3	C4	111.892	C2	C3	H9	109.329
C2	C3	H10	109.329	C3	C2	H7	110.242
C3	C2	H8	110.242	C3	C4	C5	112.127
C3	C4	H11	109.253	C3	C4	H12	109.253
C4	C3	H9	109.616	C4	C3	H10	109.616
C4	C5	H13	111.436	C4	C5	H14	110.801
C4	C5	H15	110.801	C5	C4	H11	109.696
C5	C4	H12	109.696	H7	C2	H8	109.136
H9	C3	H10	106.932	H11	C4	H12	106.663
H13	C5	H14	107.910	H13	C5	H15	107.910
H14	C5	H15	107.838

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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