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	hartrees
Energy at 0K	-556.354536
Energy at 298.15K
HF Energy	-556.067694
Nuclear repulsion energy	223.386163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	29.93
2	A'	3089	3089	30.43
3	A'	3069	3069	31.82
4	A'	3063	3063	18.12
5	A'	3054	3054	5.66
6	A'	2729	2729	5.26
7	A'	1533	1533	3.25
8	A'	1520	1520	1.03
9	A'	1508	1508	0.70
10	A'	1504	1504	2.14
11	A'	1430	1430	1.36
12	A'	1409	1409	4.04
13	A'	1350	1350	6.75
14	A'	1265	1265	27.15
15	A'	1148	1148	1.50
16	A'	1087	1087	0.33
17	A'	1050	1050	0.18
18	A'	939	939	1.85
19	A'	859	859	1.07
20	A'	760	760	3.66
21	A'	392	392	0.76
22	A'	322	322	0.86
23	A'	152	152	1.27
24	A"	3148	3148	43.75
25	A"	3144	3144	15.59
26	A"	3109	3109	14.75
27	A"	3087	3087	1.93
28	A"	1523	1523	5.75
29	A"	1349	1349	0.17
30	A"	1323	1323	0.67
31	A"	1246	1246	0.46
32	A"	1088	1088	0.82
33	A"	936	936	1.49
34	A"	801	801	0.00
35	A"	747	747	3.44
36	A"	254	254	0.04
37	A"	200	200	15.99
38	A"	115	115	2.04
39	A"	98	98	2.57

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.843	0.000
C2	-0.228	-0.987	0.000
C3	0.000	0.521	0.000
C4	-1.314	1.303	0.000
C5	-1.094	2.814	0.000
H6	0.915	-3.096	0.000
H7	-0.792	-1.285	0.886
H8	-0.792	-1.285	-0.886
H9	0.592	0.799	-0.878
H10	0.592	0.799	0.878
H11	-1.905	1.017	0.876
H12	-1.905	1.017	-0.876
H13	-2.042	3.354	0.000
H14	-0.530	3.128	0.882
H15	-0.530	3.128	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8293	2.7416	4.1472	5.2770	1.3402	2.4183	2.4183	2.8952	2.8952	4.4490	4.4490	6.2270	5.4005	5.4005
C2	1.8293		1.5255	2.5343	3.8983	2.3992	1.0908	1.0908	2.1525	2.1525	2.7560	2.7560	4.7048	4.2191	4.2191
C3	2.7416	1.5255		1.5291	2.5402	3.7316	2.1614	2.1614	1.0946	1.0946	2.1549	2.1549	3.4921	2.8023	2.8023
C4	4.1472	2.5343	1.5291		1.5273	4.9317	2.7842	2.7842	2.1587	2.1587	1.0948	1.0948	2.1767	2.1733	2.1733
C5	5.2770	3.8983	2.5402	1.5273		6.2423	4.2040	4.2040	2.7702	2.7702	2.1578	2.1578	1.0914	1.0924	1.0924
H6	1.3402	2.3992	3.7316	4.9317	6.2423		2.6416	2.6416	4.0059	4.0059	5.0635	5.0635	7.0959	6.4503	6.4503
H7	2.4183	1.0908	2.1614	2.7842	4.2040	2.6416		1.7711	3.0602	2.5012	2.5568	3.1050	4.8853	4.4201	4.7603
H8	2.4183	1.0908	2.1614	2.7842	4.2040	2.6416	1.7711		2.5012	3.0602	3.1050	2.5568	4.8853	4.7603	4.4201
H9	2.8952	2.1525	1.0946	2.1587	2.7702	4.0059	3.0602	2.5012		1.7553	3.0597	2.5071	3.7736	3.1273	2.5854
H10	2.8952	2.1525	1.0946	2.1587	2.7702	4.0059	2.5012	3.0602	1.7553		2.5071	3.0597	3.7736	2.5854	3.1273
H11	4.4490	2.7560	2.1549	1.0948	2.1578	5.0635	2.5568	3.1050	3.0597	2.5071		1.7525	2.4999	2.5192	3.0720
H12	4.4490	2.7560	2.1549	1.0948	2.1578	5.0635	3.1050	2.5568	2.5071	3.0597	1.7525		2.4999	3.0720	2.5192
H13	6.2270	4.7048	3.4921	2.1767	1.0914	7.0959	4.8853	4.8853	3.7736	3.7736	2.4999	2.4999		1.7647	1.7647
H14	5.4005	4.2191	2.8023	2.1733	1.0924	6.4503	4.4201	4.7603	3.1273	2.5854	2.5192	3.0720	1.7647		1.7636
H15	5.4005	4.2191	2.8023	2.1733	1.0924	6.4503	4.7603	4.4201	2.5854	3.1273	3.0720	2.5192	1.7647	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.284	S1	C2	H7	109.191
S1	C2	H8	109.191	C2	S1	H6	97.189
C2	C3	C4	112.127	C2	C3	H9	109.373
C2	C3	H10	109.373	C3	C2	H7	110.302
C3	C2	H8	110.302	C3	C4	C5	112.426
C3	C4	H11	109.298	C3	C4	H12	109.298
C4	C3	H9	109.607	C4	C3	H10	109.607
C4	C5	H13	111.357	C4	C5	H14	111.023
C4	C5	H15	111.023	C5	C4	H11	109.653
C5	C4	H12	109.653	H7	C2	H8	108.546
H9	C3	H10	106.598	H11	C4	H12	106.326
H13	C5	H14	107.815	H13	C5	H15	107.815
H14	C5	H15	107.643

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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