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	hartrees
Energy at 0K	-555.696777
Energy at 298.15K
HF Energy	-554.846084
Nuclear repulsion energy	221.343779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3136	3064
2	A'	3074	3003
3	A'	3054	2983
4	A'	3046	2976
5	A'	3038	2968
6	A'	2717	2654
7	A'	1558	1522
8	A'	1545	1509
9	A'	1538	1502
10	A'	1535	1499
11	A'	1458	1425
12	A'	1439	1406
13	A'	1377	1345
14	A'	1290	1260
15	A'	1161	1134
16	A'	1104	1078
17	A'	1065	1041
18	A'	950	928
19	A'	872	852
20	A'	773	755
21	A'	397	388
22	A'	328	321
23	A'	155	151
24	A"	3134	3062
25	A"	3131	3059
26	A"	3095	3024
27	A"	3074	3003
28	A"	1546	1510
29	A"	1358	1326
30	A"	1339	1308
31	A"	1268	1239
32	A"	1114	1088
33	A"	953	931
34	A"	813	794
35	A"	752	734
36	A"	255	249
37	A"	177	173
38	A"	113	111
39	A"	98	96

Atom	x (Å)	y (Å)	z (Å)
S1	1.395	-1.862	0.000
C2	-0.241	-0.991	0.000
C3	0.000	0.526	0.000
C4	-1.321	1.317	0.000
C5	-1.087	2.839	0.000
H6	0.902	-3.125	0.000
H7	-0.807	-1.290	0.899
H8	-0.807	-1.290	-0.899
H9	0.599	0.802	-0.890
H10	0.599	0.802	0.890
H11	-1.918	1.032	0.889
H12	-1.918	1.032	-0.889
H13	-2.043	3.393	0.000
H14	-0.515	3.148	0.894
H15	-0.515	3.148	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8538	2.7657	4.1818	5.3163	1.3554	2.4471	2.4471	2.9200	2.9200	4.4883	4.4883	6.2799	5.4363	5.4363
C2	1.8538		1.5359	2.5484	3.9223	2.4206	1.1040	1.1040	2.1713	2.1713	2.7740	2.7740	4.7397	4.2437	4.2437
C3	2.7657	1.5359		1.5401	2.5559	3.7603	2.1810	2.1810	1.1082	1.1082	2.1740	2.1740	3.5205	2.8182	2.8182
C4	4.1818	2.5484	1.5401		1.5395	4.9672	2.8051	2.8051	2.1783	2.1783	1.1081	1.1081	2.1975	2.1916	2.1916
C5	5.3163	3.9223	2.5559	1.5395		6.2867	4.2346	4.2346	2.7901	2.7901	2.1784	2.1784	1.1047	1.1060	1.1060
H6	1.3554	2.4206	3.7603	4.9672	6.2867		2.6643	2.6643	4.0381	4.0381	5.1011	5.1011	7.1520	6.4930	6.4930
H7	2.4471	1.1040	2.1810	2.8051	4.2346	2.6643		1.7990	3.0916	2.5207	2.5737	3.1339	4.9255	4.4477	4.7957
H8	2.4471	1.1040	2.1810	2.8051	4.2346	2.6643	1.7990		2.5207	3.0916	3.1339	2.5737	4.9255	4.7957	4.4477
H9	2.9200	2.1713	1.1082	2.1783	2.7901	4.0381	3.0916	2.5207		1.7808	3.0912	2.5278	3.8059	3.1509	2.5970
H10	2.9200	2.1713	1.1082	2.1783	2.7901	4.0381	2.5207	3.0916	1.7808		2.5278	3.0912	3.8059	2.5970	3.1509
H11	4.4883	2.7740	2.1740	1.1081	2.1784	5.1011	2.5737	3.1339	3.0912	2.5278		1.7776	2.5257	2.5398	3.1030
H12	4.4883	2.7740	2.1740	1.1081	2.1784	5.1011	3.1339	2.5737	2.5278	3.0912	1.7776		2.5257	3.1030	2.5398
H13	6.2799	4.7397	3.5205	2.1975	1.1047	7.1520	4.9255	4.9255	3.8059	3.8059	2.5257	2.5257		1.7877	1.7877
H14	5.4363	4.2437	2.8182	2.1916	1.1060	6.4930	4.4477	4.7957	3.1509	2.5970	2.5398	3.1030	1.7877		1.7879
H15	5.4363	4.2437	2.8182	2.1916	1.1060	6.4930	4.7957	4.4477	2.5970	3.1509	3.1030	2.5398	1.7877	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.999	S1	C2	H7	109.002
S1	C2	H8	109.002	C2	S1	H6	96.693
C2	C3	C4	111.888	C2	C3	H9	109.346
C2	C3	H10	109.346	C3	C2	H7	110.343
C3	C2	H8	110.343	C3	C4	C5	112.187
C3	C4	H11	109.267	C3	C4	H12	109.267
C4	C3	H9	109.603	C4	C3	H10	109.603
C4	C5	H13	111.354	C4	C5	H14	110.814
C4	C5	H15	110.814	C5	C4	H11	109.654
C5	C4	H12	109.654	H7	C2	H8	109.124
H9	C3	H10	106.926	H11	C4	H12	106.655
H13	C5	H14	107.928	H13	C5	H15	107.928
H14	C5	H15	107.862

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

using model chemistry: MP4/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: MP4/aug-cc-pVDZ

States and conformations

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