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	hartrees
Energy at 0K	-555.671268
Energy at 298.15K
HF Energy	-554.846524
Nuclear repulsion energy	221.622461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3014	39.53
2	A'	3062	2966	31.77
3	A'	3031	2936	42.57
4	A'	3029	2934	18.11
5	A'	3023	2928	10.61
6	A'	2703	2619	7.34
7	A'	1502	1455	4.10
8	A'	1490	1443	1.29
9	A'	1482	1436	2.00
10	A'	1481	1435	0.21
11	A'	1411	1367	2.11
12	A'	1401	1358	3.80
13	A'	1336	1294	7.43
14	A'	1251	1212	20.88
15	A'	1140	1104	0.75
16	A'	1090	1056	0.18
17	A'	1052	1019	0.03
18	A'	929	900	1.31
19	A'	854	827	1.27
20	A'	754	730	3.51
21	A'	389	377	0.62
22	A'	322	312	0.72
23	A'	152	147	1.14
24	A"	3121	3023	25.45
25	A"	3105	3007	47.26
26	A"	3076	2980	17.81
27	A"	3055	2959	1.50
28	A"	1492	1445	5.72
29	A"	1325	1284	0.29
30	A"	1302	1261	0.73
31	A"	1228	1189	0.30
32	A"	1077	1043	1.10
33	A"	924	895	0.94
34	A"	789	764	0.02
35	A"	733	710	1.80
36	A"	247	239	0.02
37	A"	177	171	11.38
38	A"	108	104	1.13
39	A"	90	87	3.28

Atom	x (Å)	y (Å)	z (Å)
S1	1.395	-1.860	0.000
C2	-0.236	-0.990	0.000
C3	0.000	0.526	0.000
C4	-1.320	1.315	0.000
C5	-1.092	2.835	0.000
H6	0.907	-3.123	0.000
H7	-0.803	-1.289	0.897
H8	-0.803	-1.289	-0.897
H9	0.598	0.803	-0.889
H10	0.598	0.803	0.889
H11	-1.917	1.029	0.887
H12	-1.917	1.029	-0.887
H13	-2.049	3.384	0.000
H14	-0.521	3.148	0.893
H15	-0.521	3.148	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8485	2.7633	4.1773	5.3126	1.3542	2.4417	2.4417	2.9183	2.9183	4.4834	4.4834	6.2738	5.4351	5.4351
C2	1.8485		1.5345	2.5473	3.9199	2.4195	1.1022	1.1022	2.1687	2.1687	2.7731	2.7731	4.7354	4.2428	4.2428
C3	2.7633	1.5345		1.5381	2.5544	3.7596	2.1777	2.1777	1.1064	1.1064	2.1714	2.1714	3.5171	2.8182	2.8182
C4	4.1773	2.5473	1.5381		1.5373	4.9651	2.8019	2.8019	2.1750	2.1750	1.1066	1.1066	2.1941	2.1898	2.1898
C5	5.3126	3.9199	2.5544	1.5373		6.2841	4.2301	4.2301	2.7879	2.7879	2.1746	2.1746	1.1036	1.1048	1.1048
H6	1.3542	2.4195	3.7596	4.9651	6.2841		2.6631	2.6631	4.0373	4.0373	5.0990	5.0990	7.1470	6.4926	6.4926
H7	2.4417	1.1022	2.1777	2.8019	4.2301	2.6631		1.7941	3.0868	2.5179	2.5717	3.1301	4.9189	4.4453	4.7921
H8	2.4417	1.1022	2.1777	2.8019	4.2301	2.6631	1.7941		2.5179	3.0868	3.1301	2.5717	4.9189	4.7921	4.4453
H9	2.9183	2.1687	1.1064	2.1750	2.7879	4.0373	3.0868	2.5179		1.7773	3.0869	2.5249	3.8023	3.1497	2.5975
H10	2.9183	2.1687	1.1064	2.1750	2.7879	4.0373	2.5179	3.0868	1.7773		2.5249	3.0869	3.8023	2.5975	3.1497
H11	4.4834	2.7731	2.1714	1.1066	2.1746	5.0990	2.5717	3.1301	3.0869	2.5249		1.7745	2.5202	2.5369	3.0991
H12	4.4834	2.7731	2.1714	1.1066	2.1746	5.0990	3.1301	2.5717	2.5249	3.0869	1.7745		2.5202	3.0991	2.5369
H13	6.2738	4.7354	3.5171	2.1941	1.1036	7.1470	4.9189	4.9189	3.8023	3.8023	2.5202	2.5202		1.7855	1.7855
H14	5.4351	4.2428	2.8182	2.1898	1.1048	6.4926	4.4453	4.7921	3.1497	2.5975	2.5369	3.0991	1.7855		1.7856
H15	5.4351	4.2428	2.8182	2.1898	1.1048	6.4926	4.7921	4.4453	2.5975	3.1497	3.0991	2.5369	1.7855	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.187	S1	C2	H7	109.054
S1	C2	H8	109.054	C2	S1	H6	96.920
C2	C3	C4	112.002	C2	C3	H9	109.339
C2	C3	H10	109.339	C3	C2	H7	110.283
C3	C2	H8	110.283	C3	C4	C5	112.315
C3	C4	H11	109.291	C3	C4	H12	109.291
C4	C3	H9	109.582	C4	C3	H10	109.582
C4	C5	H13	111.301	C4	C5	H14	110.888
C4	C5	H15	110.888	C5	C4	H11	109.592
C5	C4	H12	109.592	H7	C2	H8	108.954
H9	C3	H10	106.862	H11	C4	H12	106.594
H13	C5	H14	107.898	H13	C5	H15	107.898
H14	C5	H15	107.821

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

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

States and conformations

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