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	hartrees
Energy at 0K	-555.607403
Energy at 298.15K
HF Energy	-554.824369
Nuclear repulsion energy	223.308547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3004	38.31
2	A'	3130	2949	34.73
3	A'	3102	2923	44.47
4	A'	3100	2921	17.50
5	A'	3093	2915	11.80
6	A'	2784	2623	17.61
7	A'	1561	1471	4.22
8	A'	1548	1459	1.50
9	A'	1543	1454	2.72
10	A'	1539	1451	0.92
11	A'	1470	1385	2.61
12	A'	1459	1375	5.88
13	A'	1395	1315	14.32
14	A'	1308	1232	20.87
15	A'	1172	1104	1.40
16	A'	1114	1050	0.32
17	A'	1075	1013	0.02
18	A'	961	906	2.81
19	A'	887	836	2.00
20	A'	785	740	1.40
21	A'	400	377	0.86
22	A'	332	313	0.72
23	A'	156	147	1.36
24	A"	3190	3006	40.21
25	A"	3183	2999	33.75
26	A"	3151	2969	18.66
27	A"	3130	2950	2.39
28	A"	1548	1458	6.93
29	A"	1361	1282	0.31
30	A"	1343	1265	1.50
31	A"	1272	1199	0.30
32	A"	1116	1051	1.77
33	A"	957	902	1.03
34	A"	819	772	0.06
35	A"	756	712	1.65
36	A"	250	236	0.00
37	A"	116	110	3.86
38	A"	108	102	0.96
39	A"	64	60	15.20

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.847	0.000
C2	-0.223	-0.987	0.000
C3	0.000	0.523	0.000
C4	-1.315	1.304	0.000
C5	-1.099	2.816	0.000
H6	0.899	-3.088	0.000
H7	-0.790	-1.275	0.885
H8	-0.790	-1.275	-0.885
H9	0.588	0.805	-0.879
H10	0.588	0.805	0.879
H11	-1.904	1.018	0.877
H12	-1.904	1.018	-0.877
H13	-2.049	3.352	0.000
H14	-0.537	3.129	0.882
H15	-0.537	3.129	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8291	2.7487	4.1537	5.2868	1.3346	2.4225	2.4225	2.9067	2.9067	4.4534	4.4534	6.2342	5.4087	5.4087
C2	1.8291		1.5263	2.5374	3.9025	2.3821	1.0903	1.0903	2.1535	2.1535	2.7589	2.7589	4.7070	4.2203	4.2203
C3	2.7487	1.5263		1.5294	2.5427	3.7215	2.1550	2.1550	1.0941	1.0941	2.1536	2.1536	3.4926	2.8023	2.8023
C4	4.1537	2.5374	1.5294		1.5282	4.9182	2.7768	2.7768	2.1552	2.1552	1.0943	1.0943	2.1756	2.1714	2.1714
C5	5.2868	3.9025	2.5427	1.5282		6.2331	4.1979	4.1979	2.7688	2.7688	2.1571	2.1571	1.0908	1.0918	1.0918
H6	1.3346	2.3821	3.7215	4.9182	6.2331		2.6309	2.6309	4.0024	4.0024	5.0478	5.0478	7.0824	6.4408	6.4408
H7	2.4225	1.0903	2.1550	2.7768	4.1979	2.6309		1.7700	3.0557	2.4953	2.5491	3.0990	4.8764	4.4113	4.7522
H8	2.4225	1.0903	2.1550	2.7768	4.1979	2.6309	1.7700		2.4953	3.0557	3.0990	2.5491	4.8764	4.7522	4.4113
H9	2.9067	2.1535	1.0941	2.1552	2.7688	4.0024	3.0557	2.4953		1.7576	3.0559	2.5009	3.7704	3.1254	2.5820
H10	2.9067	2.1535	1.0941	2.1552	2.7688	4.0024	2.4953	3.0557	1.7576		2.5009	3.0559	3.7704	2.5820	3.1254
H11	4.4534	2.7589	2.1536	1.0943	2.1571	5.0478	2.5491	3.0990	3.0559	2.5009		1.7546	2.4978	2.5148	3.0694
H12	4.4534	2.7589	2.1536	1.0943	2.1571	5.0478	3.0990	2.5491	2.5009	3.0559	1.7546		2.4978	3.0694	2.5148
H13	6.2342	4.7070	3.4926	2.1756	1.0908	7.0824	4.8764	4.8764	3.7704	3.7704	2.4978	2.4978		1.7652	1.7652
H14	5.4087	4.2203	2.8023	2.1714	1.0918	6.4408	4.4113	4.7522	3.1254	2.5820	2.5148	3.0694	1.7652		1.7648
H15	5.4087	4.2203	2.8023	2.1714	1.0918	6.4408	4.7522	4.4113	2.5820	3.1254	3.0694	2.5148	1.7652	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.681	S1	C2	H7	109.543
S1	C2	H8	109.543	C2	S1	H6	96.440
C2	C3	C4	112.279	C2	C3	H9	109.424
C2	C3	H10	109.424	C3	C2	H7	109.766
C3	C2	H8	109.766	C3	C4	C5	112.526
C3	C4	H11	109.211	C3	C4	H12	109.211
C4	C3	H9	109.347	C4	C3	H10	109.347
C4	C5	H13	111.244	C4	C5	H14	110.850
C4	C5	H15	110.850	C5	C4	H11	109.567
C5	C4	H12	109.567	H7	C2	H8	108.523
H9	C3	H10	106.871	H11	C4	H12	106.581
H13	C5	H14	107.955	H13	C5	H15	107.955
H14	C5	H15	107.848

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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