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	hartrees
Energy at 0K	-555.665873
Energy at 298.15K
HF Energy	-554.846662
Nuclear repulsion energy	221.727287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3012	37.22
2	A'	3071	2962	30.90
3	A'	3040	2932	47.10
4	A'	3038	2930	13.45
5	A'	3032	2924	7.75
6	A'	2717	2621	5.95
7	A'	1504	1451	4.51
8	A'	1492	1439	1.45
9	A'	1485	1432	1.90
10	A'	1484	1431	0.23
11	A'	1414	1364	2.36
12	A'	1405	1355	3.55
13	A'	1340	1293	7.38
14	A'	1255	1211	19.36
15	A'	1143	1102	0.81
16	A'	1093	1055	0.18
17	A'	1055	1018	0.03
18	A'	932	899	1.37
19	A'	857	827	1.31
20	A'	761	734	3.00
21	A'	390	376	0.65
22	A'	323	312	0.69
23	A'	152	147	1.14
24	A"	3131	3020	24.19
25	A"	3116	3005	44.41
26	A"	3087	2978	17.69
27	A"	3067	2958	1.22
28	A"	1494	1441	5.93
29	A"	1328	1281	0.28
30	A"	1305	1259	0.73
31	A"	1230	1187	0.32
32	A"	1080	1042	1.09
33	A"	926	893	0.96
34	A"	791	762	0.02
35	A"	735	709	1.91
36	A"	247	238	0.02
37	A"	178	172	11.72
38	A"	108	104	1.17
39	A"	90	87	3.30

Atom	x (Å)	y (Å)	z (Å)
S1	1.395	-1.858	0.000
C2	-0.234	-0.991	0.000
C3	0.000	0.526	0.000
C4	-1.321	1.313	0.000
C5	-1.094	2.833	0.000
H6	0.909	-3.121	0.000
H7	-0.801	-1.289	0.896
H8	-0.801	-1.289	-0.896
H9	0.597	0.804	-0.888
H10	0.597	0.804	0.888
H11	-1.917	1.027	0.887
H12	-1.917	1.027	-0.887
H13	-2.051	3.381	0.000
H14	-0.524	3.147	0.892
H15	-0.524	3.147	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8462	2.7619	4.1754	5.3109	1.3530	2.4399	2.4399	2.9173	2.9173	4.4813	4.4813	6.2714	5.4338	5.4338
C2	1.8462		1.5342	2.5472	3.9195	2.4176	1.1017	1.1017	2.1682	2.1682	2.7729	2.7729	4.7346	4.2424	4.2424
C3	2.7619	1.5342		1.5378	2.5541	3.7578	2.1766	2.1766	1.1059	1.1059	2.1708	2.1708	3.5162	2.8180	2.8180
C4	4.1754	2.5472	1.5378		1.5369	4.9631	2.8008	2.8008	2.1742	2.1742	1.1061	1.1061	2.1934	2.1892	2.1892
C5	5.3109	3.9195	2.5541	1.5369		6.2820	4.2287	4.2287	2.7873	2.7873	2.1738	2.1738	1.1031	1.1043	1.1043
H6	1.3530	2.4176	3.7578	4.9631	6.2820		2.6618	2.6618	4.0357	4.0357	5.0969	5.0969	7.1444	6.4907	6.4907
H7	2.4399	1.1017	2.1766	2.8008	4.2287	2.6618		1.7928	3.0855	2.5171	2.5708	3.1286	4.9170	4.4442	4.7907
H8	2.4399	1.1017	2.1766	2.8008	4.2287	2.6618	1.7928		2.5171	3.0855	3.1286	2.5708	4.9170	4.7907	4.4442
H9	2.9173	2.1682	1.1059	2.1742	2.7873	4.0357	3.0855	2.5171		1.7761	3.0857	2.5242	3.8011	3.1490	2.5974
H10	2.9173	2.1682	1.1059	2.1742	2.7873	4.0357	2.5171	3.0855	1.7761		2.5242	3.0857	3.8011	2.5974	3.1490
H11	4.4813	2.7729	2.1708	1.1061	2.1738	5.0969	2.5708	3.1286	3.0857	2.5242		1.7734	2.5191	2.5362	3.0979
H12	4.4813	2.7729	2.1708	1.1061	2.1738	5.0969	3.1286	2.5708	2.5242	3.0857	1.7734		2.5191	3.0979	2.5362
H13	6.2714	4.7346	3.5162	2.1934	1.1031	7.1444	4.9170	4.9170	3.8011	3.8011	2.5191	2.5191		1.7845	1.7845
H14	5.4338	4.2424	2.8180	2.1892	1.1043	6.4907	4.4442	4.7907	3.1490	2.5974	2.5362	3.0979	1.7845		1.7846
H15	5.4338	4.2424	2.8180	2.1892	1.1043	6.4907	4.7907	4.4442	2.5974	3.1490	3.0979	2.5362	1.7845	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.229	S1	C2	H7	109.093
S1	C2	H8	109.093	C2	S1	H6	96.965
C2	C3	C4	112.027	C2	C3	H9	109.344
C2	C3	H10	109.344	C3	C2	H7	110.246
C3	C2	H8	110.246	C3	C4	C5	112.336
C3	C4	H11	109.295	C3	C4	H12	109.295
C4	C3	H9	109.575	C4	C3	H10	109.575
C4	C5	H13	111.305	C4	C5	H14	110.900
C4	C5	H15	110.900	C5	C4	H11	109.585
C5	C4	H12	109.585	H7	C2	H8	108.909
H9	C3	H10	106.836	H11	C4	H12	106.576
H13	C5	H14	107.888	H13	C5	H15	107.888
H14	C5	H15	107.812

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

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

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