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	hartrees
Energy at 0K	-555.729884
Energy at 298.15K
HF Energy	-554.836312
Nuclear repulsion energy	223.401239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3009	25.20
2	A'	3120	2955	23.75
3	A'	3094	2931	34.30
4	A'	3092	2928	8.09
5	A'	3085	2922	4.51
6	A'	2757	2611	4.13
7	A'	1547	1466	3.88
8	A'	1535	1454	1.15
9	A'	1525	1445	1.04
10	A'	1523	1442	1.84
11	A'	1449	1373	2.00
12	A'	1434	1358	3.66
13	A'	1368	1296	7.37
14	A'	1282	1214	20.69
15	A'	1160	1098	1.72
16	A'	1102	1043	0.23
17	A'	1064	1008	0.10
18	A'	950	900	1.97
19	A'	874	828	1.50
20	A'	780	738	2.20
21	A'	394	373	0.76
22	A'	326	309	0.72
23	A'	153	145	1.22
24	A"	3181	3013	25.50
25	A"	3173	3006	23.47
26	A"	3142	2976	12.41
27	A"	3122	2957	1.39
28	A"	1535	1454	5.96
29	A"	1357	1285	0.16
30	A"	1333	1263	0.70
31	A"	1257	1190	0.43
32	A"	1100	1042	0.81
33	A"	942	893	1.33
34	A"	804	762	0.00
35	A"	748	709	3.25
36	A"	253	240	0.05
37	A"	198	187	15.96
38	A"	113	107	1.72
39	A"	98	93	2.98

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.838	0.000
C2	-0.226	-0.989	0.000
C3	0.000	0.522	0.000
C4	-1.319	1.298	0.000
C5	-1.099	2.811	0.000
H6	0.921	-3.091	0.000
H7	-0.789	-1.287	0.886
H8	-0.789	-1.287	-0.886
H9	0.591	0.801	-0.878
H10	0.591	0.801	0.878
H11	-1.909	1.011	0.877
H12	-1.909	1.011	-0.877
H13	-2.048	3.351	0.000
H14	-0.535	3.124	0.882
H15	-0.535	3.124	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8268	2.7395	4.1451	5.2742	1.3387	2.4175	2.4175	2.8939	2.8939	4.4474	4.4474	6.2252	5.3957	5.3957
C2	1.8268		1.5277	2.5349	3.8994	2.3947	1.0911	1.0911	2.1547	2.1547	2.7573	2.7573	4.7069	4.2183	4.2183
C3	2.7395	1.5277		1.5304	2.5395	3.7285	2.1628	2.1628	1.0949	1.0949	2.1567	2.1567	3.4925	2.7996	2.7996
C4	4.1451	2.5349	1.5304		1.5294	4.9278	2.7832	2.7832	2.1604	2.1604	1.0950	1.0950	2.1784	2.1746	2.1746
C5	5.2742	3.8994	2.5395	1.5294		6.2386	4.2042	4.2042	2.7694	2.7694	2.1600	2.1600	1.0918	1.0929	1.0929
H6	1.3387	2.3947	3.7285	4.9278	6.2386		2.6393	2.6393	4.0034	4.0034	5.0604	5.0604	7.0933	6.4444	6.4444
H7	2.4175	1.0911	2.1628	2.7832	4.2042	2.6393		1.7719	3.0618	2.5023	2.5563	3.1053	4.8864	4.4183	4.7590
H8	2.4175	1.0911	2.1628	2.7832	4.2042	2.6393	1.7719		2.5023	3.0618	3.1053	2.5563	4.8864	4.7590	4.4183
H9	2.8939	2.1547	1.0949	2.1604	2.7694	4.0034	3.0618	2.5023		1.7569	3.0618	2.5085	3.7734	3.1253	2.5820
H10	2.8939	2.1547	1.0949	2.1604	2.7694	4.0034	2.5023	3.0618	1.7569		2.5085	3.0618	3.7734	2.5820	3.1253
H11	4.4474	2.7573	2.1567	1.0950	2.1600	5.0604	2.5563	3.1053	3.0618	2.5085		1.7542	2.5024	2.5202	3.0737
H12	4.4474	2.7573	2.1567	1.0950	2.1600	5.0604	3.1053	2.5563	2.5085	3.0618	1.7542		2.5024	3.0737	2.5202
H13	6.2252	4.7069	3.4925	2.1784	1.0918	7.0933	4.8864	4.8864	3.7734	3.7734	2.5024	2.5024		1.7660	1.7660
H14	5.3957	4.2183	2.7996	2.1746	1.0929	6.4444	4.4183	4.7590	3.1253	2.5820	2.5202	3.0737	1.7660		1.7649
H15	5.3957	4.2183	2.7996	2.1746	1.0929	6.4444	4.7590	4.4183	2.5820	3.1253	3.0737	2.5202	1.7660	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.182	S1	C2	H7	109.285
S1	C2	H8	109.285	C2	S1	H6	97.108
C2	C3	C4	111.976	C2	C3	H9	109.376
C2	C3	H10	109.376	C3	C2	H7	110.243
C3	C2	H8	110.243	C3	C4	C5	112.192
C3	C4	H11	109.345	C3	C4	H12	109.345
C4	C3	H9	109.637	C4	C3	H10	109.637
C4	C5	H13	111.327	C4	C5	H14	110.956
C4	C5	H15	110.956	C5	C4	H11	109.671
C5	C4	H12	109.671	H7	C2	H8	108.583
H9	C3	H10	106.697	H11	C4	H12	106.450
H13	C5	H14	107.876	H13	C5	H15	107.876
H14	C5	H15	107.697

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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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