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	hartrees
Energy at 0K	-555.692151
Energy at 298.15K
HF Energy	-554.872189
Nuclear repulsion energy	222.961774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3127	38.90
2	A'	3081	3081	35.15
3	A'	3051	3051	44.43
4	A'	3048	3048	11.92
5	A'	3043	3043	11.31
6	A'	2755	2755	12.32
7	A'	1535	1535	3.82
8	A'	1523	1523	1.51
9	A'	1515	1515	2.29
10	A'	1513	1513	0.05
11	A'	1445	1445	3.19
12	A'	1437	1437	5.32
13	A'	1375	1375	15.66
14	A'	1292	1292	22.85
15	A'	1159	1159	1.31
16	A'	1104	1104	0.30
17	A'	1064	1064	0.04
18	A'	953	953	2.74
19	A'	881	881	1.31
20	A'	780	780	2.19
21	A'	395	395	0.62
22	A'	329	329	0.54
23	A'	153	153	1.09
24	A"	3137	3137	38.60
25	A"	3122	3122	44.41
26	A"	3094	3094	14.08
27	A"	3073	3073	1.81
28	A"	1522	1522	6.36
29	A"	1351	1351	0.13
30	A"	1333	1333	1.64
31	A"	1259	1259	0.69
32	A"	1112	1112	3.28
33	A"	948	948	1.85
34	A"	815	815	0.30
35	A"	757	757	2.20
36	A"	249	249	0.03
37	A"	159	159	14.37
38	A"	108	108	0.69
39	A"	91	91	5.96

Atom	x (Å)	y (Å)	z (Å)
S1	1.389	-1.848	0.000
C2	-0.228	-0.992	0.000
C3	0.000	0.520	0.000
C4	-1.316	1.307	0.000
C5	-1.091	2.822	0.000
H6	0.897	-3.093	0.000
H7	-0.795	-1.280	0.890
H8	-0.795	-1.280	-0.890
H9	0.591	0.801	-0.883
H10	0.591	0.801	0.883
H11	-1.907	1.022	0.882
H12	-1.907	1.022	-0.882
H13	-2.043	3.365	0.000
H14	-0.524	3.131	0.887
H15	-0.524	3.131	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8289	2.7452	4.1549	5.2871	1.3387	2.4257	2.4257	2.9032	2.9032	4.4576	4.4576	6.2404	5.4067	5.4067
C2	1.8289		1.5294	2.5430	3.9104	2.3834	1.0944	1.0944	2.1593	2.1593	2.7661	2.7661	4.7196	4.2277	4.2277
C3	2.7452	1.5294		1.5327	2.5470	3.7232	2.1602	2.1602	1.0987	1.0987	2.1596	2.1596	3.5018	2.8065	2.8065
C4	4.1549	2.5430	1.5327		1.5320	4.9249	2.7847	2.7847	2.1612	2.1612	1.0989	1.0989	2.1827	2.1776	2.1776
C5	5.2871	3.9104	2.5470	1.5320		6.2402	4.2080	4.2080	2.7738	2.7738	2.1642	2.1642	1.0959	1.0969	1.0969
H6	1.3387	2.3834	3.7232	4.9249	6.2402		2.6352	2.6352	4.0041	4.0041	5.0569	5.0569	7.0955	6.4456	6.4456
H7	2.4257	1.0944	2.1602	2.7847	4.2080	2.6352		1.7808	3.0651	2.5001	2.5562	3.1103	4.8911	4.4195	4.7634
H8	2.4257	1.0944	2.1602	2.7847	4.2080	2.6352	1.7808		2.5001	3.0651	3.1103	2.5562	4.8911	4.7634	4.4195
H9	2.9032	2.1593	1.0987	2.1612	2.7738	4.0041	3.0651	2.5001		1.7656	3.0660	2.5075	3.7803	3.1314	2.5835
H10	2.9032	2.1593	1.0987	2.1612	2.7738	4.0041	2.5001	3.0651	1.7656		2.5075	3.0660	3.7803	2.5835	3.1314
H11	4.4576	2.7661	2.1596	1.0989	2.1642	5.0569	2.5562	3.1103	3.0660	2.5075		1.7630	2.5069	2.5223	3.0803
H12	4.4576	2.7661	2.1596	1.0989	2.1642	5.0569	3.1103	2.5562	2.5075	3.0660	1.7630		2.5069	3.0803	2.5223
H13	6.2404	4.7196	3.5018	2.1827	1.0959	7.0955	4.8911	4.8911	3.7803	3.7803	2.5069	2.5069		1.7743	1.7743
H14	5.4067	4.2277	2.8065	2.1776	1.0969	6.4456	4.4195	4.7634	3.1314	2.5835	2.5223	3.0803	1.7743		1.7735
H15	5.4067	4.2277	2.8065	2.1776	1.0969	6.4456	4.7634	4.4195	2.5835	3.1314	3.0803	2.5223	1.7743	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.335	S1	C2	H7	109.575
S1	C2	H8	109.575	C2	S1	H6	96.372
C2	C3	C4	112.301	C2	C3	H9	109.406
C2	C3	H10	109.406	C3	C2	H7	109.726
C3	C2	H8	109.726	C3	C4	C5	112.418
C3	C4	H11	109.191	C3	C4	H12	109.191
C4	C3	H9	109.327	C4	C3	H10	109.327
C4	C5	H13	111.234	C4	C5	H14	110.770
C4	C5	H15	110.770	C5	C4	H11	109.597
C5	C4	H12	109.597	H7	C2	H8	108.891
H9	C3	H10	106.928	H11	C4	H12	106.678
H13	C5	H14	108.028	H13	C5	H15	108.028
H14	C5	H15	107.881

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

using model chemistry: CCSD/6-311G**

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: CCSD/6-311G**

States and conformations

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