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	hartrees
Energy at 0K	-548.874164
Energy at 298.15K
HF Energy	-548.632153
Nuclear repulsion energy	220.038374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3159	3.43
2	A'	3405	3026	10.15
3	A'	3400	3022	0.48
4	A'	3374	2999	3.76
5	A'	3369	2995	5.63
6	A'	3086	2744	25.43
7	A'	1746	1552	0.14
8	A'	1740	1546	1.20
9	A'	1726	1535	0.25
10	A'	1714	1524	0.69
11	A'	1626	1445	0.35
12	A'	1595	1418	3.94
13	A'	1515	1347	1.63
14	A'	1415	1257	34.73
15	A'	1263	1123	0.48
16	A'	1191	1059	1.21
17	A'	1165	1035	1.58
18	A'	1076	956	5.14
19	A'	988	878	0.92
20	A'	915	813	0.48
21	A'	411	365	0.59
22	A'	345	307	0.33
23	A'	162	144	0.50
24	A"	3555	3160	4.98
25	A"	3521	3130	10.61
26	A"	3510	3120	0.23
27	A"	3480	3093	7.23
28	A"	1737	1544	1.45
29	A"	1477	1313	0.00
30	A"	1456	1295	0.01
31	A"	1385	1231	0.03
32	A"	1213	1078	0.30
33	A"	1033	918	0.14
34	A"	875	778	0.32
35	A"	798	709	3.09
36	A"	241	215	0.00
37	A"	197	175	9.10
38	A"	113	101	1.44
39	A"	98	87	0.18

Atom	x (Å)	y (Å)	z (Å)
S1	1.463	-1.839	0.000
C2	-0.169	-1.014	0.000
C3	0.000	0.541	0.000
C4	-1.378	1.281	0.000
C5	-1.214	2.831	0.000
H6	0.944	-3.085	0.000
H7	-0.759	-1.312	0.891
H8	-0.759	-1.312	-0.891
H9	0.581	0.848	-0.891
H10	0.581	0.848	0.891
H11	-1.958	0.973	0.891
H12	-1.958	0.973	-0.891
H13	-2.199	3.328	0.000
H14	-0.659	3.165	0.894
H15	-0.659	3.165	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8290	2.7938	4.2194	5.3831	1.3498	2.4513	2.4513	2.9656	2.9656	4.5169	4.5169	6.3331	5.5085	5.5085
C2	1.8290		1.5646	2.5938	3.9850	2.3511	1.1086	1.1086	2.1969	2.1969	2.8179	2.8179	4.7931	4.3019	4.3019
C3	2.7938	1.5646		1.5637	2.5921	3.7469	2.1912	2.1912	1.1069	1.1069	2.1938	2.1938	3.5500	2.8493	2.8493
C4	4.2194	2.5938	1.5637		1.5592	4.9448	2.8101	2.8101	2.1945	2.1945	1.1067	1.1067	2.2056	2.2057	2.2057
C5	5.3831	3.9850	2.5921	1.5592		6.2976	4.2620	4.2620	2.8188	2.8188	2.1912	2.1912	1.1034	1.1033	1.1033
H6	1.3498	2.3511	3.7469	4.9448	6.2976		2.6150	2.6150	4.0494	4.0494	5.0676	5.0676	7.1417	6.5141	6.5141
H7	2.4513	1.1086	2.1912	2.8101	4.2620	2.6150		1.7810	3.1039	2.5419	2.5800	3.1351	4.9388	4.4779	4.8202
H8	2.4513	1.1086	2.1912	2.8101	4.2620	2.6150	1.7810		2.5419	3.1039	3.1351	2.5800	4.9388	4.8202	4.4779
H9	2.9656	2.1969	1.1069	2.1945	2.8188	4.0494	3.1039	2.5419		1.7814	3.1037	2.5416	3.8299	3.1761	2.6276
H10	2.9656	2.1969	1.1069	2.1945	2.8188	4.0494	2.5419	3.1039	1.7814		2.5416	3.1037	3.8299	2.6276	3.1761
H11	4.5169	2.8179	2.1938	1.1067	2.1912	5.0676	2.5800	3.1351	3.1037	2.5416		1.7813	2.5292	2.5481	3.1106
H12	4.5169	2.8179	2.1938	1.1067	2.1912	5.0676	3.1351	2.5800	2.5416	3.1037	1.7813		2.5292	3.1106	2.5481
H13	6.3331	4.7931	3.5500	2.2056	1.1034	7.1417	4.9388	4.9388	3.8299	3.8299	2.5292	2.5292		1.7880	1.7880
H14	5.5085	4.3019	2.8493	2.2057	1.1033	6.5141	4.4779	4.8202	3.1761	2.6276	2.5481	3.1106	1.7880		1.7871
H15	5.5085	4.3019	2.8493	2.2057	1.1033	6.5141	4.8202	4.4779	2.6276	3.1761	3.1106	2.5481	1.7880	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	110.584	S1	C2	H7	110.715
S1	C2	H8	110.715	C2	S1	H6	94.186
C2	C3	C4	112.019	C2	C3	H9	109.447
C2	C3	H10	109.447	C3	C2	H7	108.919
C3	C2	H8	108.919	C3	C4	C5	112.200
C3	C4	H11	109.279	C3	C4	H12	109.279
C4	C3	H9	109.321	C4	C3	H10	109.321
C4	C5	H13	110.694	C4	C5	H14	110.710
C4	C5	H15	110.710	C5	C4	H11	109.383
C5	C4	H12	109.383	H7	C2	H8	106.890
H9	C3	H10	107.162	H11	C4	H12	107.187
H13	C5	H14	108.234	H13	C5	H15	108.234
H14	C5	H15	108.162

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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