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	hartrees
Energy at 0K	-555.735061
Energy at 298.15K
HF Energy	-554.836222
Nuclear repulsion energy	223.297937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	2994	28.00
2	A'	3107	2943	25.18
3	A'	3081	2919	33.33
4	A'	3078	2916	10.87
5	A'	3071	2910	6.53
6	A'	2743	2599	5.34
7	A'	1544	1462	3.50
8	A'	1531	1451	1.07
9	A'	1522	1442	1.06
10	A'	1519	1439	1.84
11	A'	1446	1370	1.82
12	A'	1429	1354	3.76
13	A'	1363	1292	7.37
14	A'	1277	1210	21.91
15	A'	1157	1096	1.61
16	A'	1098	1041	0.23
17	A'	1060	1005	0.09
18	A'	947	897	1.88
19	A'	871	825	1.49
20	A'	774	733	2.52
21	A'	393	372	0.74
22	A'	325	308	0.74
23	A'	153	144	1.22
24	A"	3165	2999	27.58
25	A"	3157	2991	26.85
26	A"	3126	2961	13.08
27	A"	3105	2942	1.67
28	A"	1532	1451	5.74
29	A"	1354	1282	0.17
30	A"	1330	1260	0.70
31	A"	1254	1188	0.41
32	A"	1096	1038	0.81
33	A"	940	890	1.29
34	A"	802	760	0.00
35	A"	747	707	3.09
36	A"	253	240	0.05
37	A"	197	187	15.77
38	A"	113	107	1.72
39	A"	98	93	2.96

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.839	0.000
C2	-0.227	-0.989	0.000
C3	0.000	0.522	0.000
C4	-1.319	1.299	0.000
C5	-1.097	2.813	0.000
H6	0.920	-3.093	0.000
H7	-0.790	-1.287	0.887
H8	-0.790	-1.287	-0.887
H9	0.592	0.800	-0.879
H10	0.592	0.800	0.879
H11	-1.909	1.012	0.878
H12	-1.909	1.012	-0.878
H13	-2.047	3.353	0.000
H14	-0.533	3.125	0.883
H15	-0.533	3.125	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8283	2.7406	4.1466	5.2758	1.3398	2.4191	2.4191	2.8949	2.8949	4.4493	4.4493	6.2278	5.3974	5.3974
C2	1.8283		1.5280	2.5353	3.9002	2.3962	1.0918	1.0918	2.1555	2.1555	2.7579	2.7579	4.7084	4.2195	4.2195
C3	2.7406	1.5280		1.5307	2.5401	3.7301	2.1640	2.1640	1.0957	1.0957	2.1576	2.1576	3.4938	2.8005	2.8005
C4	4.1466	2.5353	1.5307		1.5297	4.9297	2.7844	2.7844	2.1614	2.1614	1.0959	1.0959	2.1795	2.1756	2.1756
C5	5.2758	3.9002	2.5401	1.5297		6.2408	4.2057	4.2057	2.7703	2.7703	2.1610	2.1610	1.0926	1.0937	1.0937
H6	1.3398	2.3962	3.7301	4.9297	6.2408		2.6406	2.6406	4.0050	4.0050	5.0625	5.0625	7.0963	6.4468	6.4468
H7	2.4191	1.0918	2.1640	2.7844	4.2057	2.6406		1.7732	3.0636	2.5036	2.5572	3.1067	4.8885	4.4200	4.7611
H8	2.4191	1.0918	2.1640	2.7844	4.2057	2.6406	1.7732		2.5036	3.0636	3.1067	2.5572	4.8885	4.7611	4.4200
H9	2.8949	2.1555	1.0957	2.1614	2.7703	4.0050	3.0636	2.5036		1.7581	3.0635	2.5097	3.7752	3.1266	2.5828
H10	2.8949	2.1555	1.0957	2.1614	2.7703	4.0050	2.5036	3.0636	1.7581		2.5097	3.0635	3.7752	2.5828	3.1266
H11	4.4493	2.7579	2.1576	1.0959	2.1610	5.0625	2.5572	3.1067	3.0635	2.5097		1.7555	2.5038	2.5215	3.0755
H12	4.4493	2.7579	2.1576	1.0959	2.1610	5.0625	3.1067	2.5572	2.5097	3.0635	1.7555		2.5038	3.0755	2.5215
H13	6.2278	4.7084	3.4938	2.1795	1.0926	7.0963	4.8885	4.8885	3.7752	3.7752	2.5038	2.5038		1.7673	1.7673
H14	5.3974	4.2195	2.8005	2.1756	1.0937	6.4468	4.4200	4.7611	3.1266	2.5828	2.5215	3.0755	1.7673		1.7661
H15	5.3974	4.2195	2.8005	2.1756	1.0937	6.4468	4.7611	4.4200	2.5828	3.1266	3.0755	2.5215	1.7673	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.155	S1	C2	H7	109.268
S1	C2	H8	109.268	C2	S1	H6	97.084
C2	C3	C4	111.965	C2	C3	H9	109.374
C2	C3	H10	109.374	C3	C2	H7	110.269
C3	C2	H8	110.269	C3	C4	C5	112.190
C3	C4	H11	109.346	C3	C4	H12	109.346
C4	C3	H9	109.644	C4	C3	H10	109.644
C4	C5	H13	111.338	C4	C5	H14	110.959
C4	C5	H15	110.959	C5	C4	H11	109.674
C5	C4	H12	109.674	H7	C2	H8	108.591
H9	C3	H10	106.696	H11	C4	H12	106.444
H13	C5	H14	107.870	H13	C5	H15	107.870
H14	C5	H15	107.689

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

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

States and conformations

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