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	hartrees
Energy at 0K	-555.668612
Energy at 298.15K
HF Energy	-554.837062
Nuclear repulsion energy	221.740932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3133	3018
2	A'	3062	2949
3	A'	3044	2932
4	A'	3038	2927
5	A'	3033	2921
6	A'	2721	2620
7	A'	1500	1445
8	A'	1490	1435
9	A'	1481	1427
10	A'	1479	1425
11	A'	1415	1363
12	A'	1401	1349
13	A'	1331	1282
14	A'	1243	1197
15	A'	1139	1097
16	A'	1094	1054
17	A'	1055	1016
18	A'	932	897
19	A'	857	826
20	A'	757	729
21	A'	389	374
22	A'	322	310
23	A'	150	144
24	A"	3128	3013
25	A"	3122	3007
26	A"	3090	2976
27	A"	3070	2957
28	A"	1490	1435
29	A"	1323	1274
30	A"	1301	1254
31	A"	1228	1183
32	A"	1071	1031
33	A"	921	887
34	A"	790	761
35	A"	740	713
36	A"	254	244
37	A"	188	181
38	A"	113	109
39	A"	97	94

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.863	0.000
C2	-0.236	-0.991	0.000
C3	0.000	0.524	0.000
C4	-1.314	1.319	0.000
C5	-1.082	2.836	0.000
H6	0.884	-3.118	0.000
H7	-0.812	-1.286	0.897
H8	-0.812	-1.286	-0.897
H9	0.601	0.802	-0.889
H10	0.601	0.802	0.889
H11	-1.914	1.034	0.888
H12	-1.914	1.034	-0.888
H13	-2.038	3.391	0.000
H14	-0.508	3.147	0.894
H15	-0.508	3.147	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8438	2.7613	4.1748	5.3087	1.3526	2.4448	2.4448	2.9169	2.9169	4.4816	4.4816	6.2717	5.4305	5.4305
C2	1.8438		1.5336	2.5492	3.9196	2.4037	1.1054	1.1054	2.1691	2.1691	2.7756	2.7756	4.7374	4.2419	4.2419
C3	2.7613	1.5336		1.5360	2.5527	3.7476	2.1770	2.1770	1.1087	1.1087	2.1706	2.1706	3.5168	2.8168	2.8168
C4	4.1748	2.5492	1.5360		1.5350	4.9515	2.8005	2.8005	2.1744	2.1744	1.1089	1.1089	2.1942	2.1884	2.1884
C5	5.3087	3.9196	2.5527	1.5350		6.2701	4.2273	4.2273	2.7864	2.7864	2.1747	2.1747	1.1048	1.1063	1.1063
H6	1.3526	2.4037	3.7476	4.9515	6.2701		2.6523	2.6523	4.0287	4.0287	5.0846	5.0846	7.1340	6.4792	6.4792
H7	2.4448	1.1054	2.1770	2.8005	4.2273	2.6523		1.7932	3.0891	2.5205	2.5685	3.1277	4.9170	4.4431	4.7902
H8	2.4448	1.1054	2.1770	2.8005	4.2273	2.6523	1.7932		2.5205	3.0891	3.1277	2.5685	4.9170	4.7902	4.4431
H9	2.9169	2.1691	1.1087	2.1744	2.7864	4.0287	3.0891	2.5205		1.7790	3.0885	2.5256	3.8023	3.1480	2.5944
H10	2.9169	2.1691	1.1087	2.1744	2.7864	4.0287	2.5205	3.0891	1.7790		2.5256	3.0885	3.8023	2.5944	3.1480
H11	4.4816	2.7756	2.1706	1.1089	2.1747	5.0846	2.5685	3.1277	3.0885	2.5256		1.7765	2.5215	2.5377	3.1007
H12	4.4816	2.7756	2.1706	1.1089	2.1747	5.0846	3.1277	2.5685	2.5256	3.0885	1.7765		2.5215	3.1007	2.5377
H13	6.2717	4.7374	3.5168	2.1942	1.1048	7.1340	4.9170	4.9170	3.8023	3.8023	2.5215	2.5215		1.7880	1.7880
H14	5.4305	4.2419	2.8168	2.1884	1.1063	6.4792	4.4431	4.7902	3.1480	2.5944	2.5377	3.1007	1.7880		1.7871
H15	5.4305	4.2419	2.8168	2.1884	1.1063	6.4792	4.7902	4.4431	2.5944	3.1480	3.1007	2.5377	1.7880	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.346	S1	C2	H7	109.422
S1	C2	H8	109.422	C2	S1	H6	96.315
C2	C3	C4	112.297	C2	C3	H9	109.304
C2	C3	H10	109.304	C3	C2	H7	110.110
C3	C2	H8	110.110	C3	C4	C5	112.450
C3	C4	H11	109.243	C3	C4	H12	109.243
C4	C3	H9	109.541	C4	C3	H10	109.541
C4	C5	H13	111.402	C4	C5	H14	110.852
C4	C5	H15	110.852	C5	C4	H11	109.632
C5	C4	H12	109.632	H7	C2	H8	108.412
H9	C3	H10	106.695	H11	C4	H12	106.460
H13	C5	H14	107.925	H13	C5	H15	107.925
H14	C5	H15	107.736

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

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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