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	hartrees
Energy at 0K	-555.192225
Energy at 298.15K
HF Energy	-554.701130
Nuclear repulsion energy	218.459716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	2967	42.74
2	A'	3057	2946	25.05
3	A'	3005	2896	36.53
4	A'	3003	2893	14.58
5	A'	2989	2881	20.69
6	A'	2423	2335	64.84
7	A'	1564	1507	5.43
8	A'	1550	1494	0.88
9	A'	1546	1490	1.92
10	A'	1535	1479	2.94
11	A'	1470	1417	2.31
12	A'	1431	1379	4.12
13	A'	1387	1336	12.74
14	A'	1303	1255	27.46
15	A'	1151	1109	2.75
16	A'	1087	1048	1.08
17	A'	1040	1002	0.82
18	A'	929	895	2.75
19	A'	819	789	4.13
20	A'	697	671	4.56
21	A'	393	379	1.20
22	A'	315	304	1.51
23	A'	151	145	2.04
24	A"	3118	3004	25.95
25	A"	3075	2964	58.21
26	A"	3048	2937	18.42
27	A"	3019	2909	5.80
28	A"	1551	1494	6.53
29	A"	1359	1309	0.09
30	A"	1344	1295	0.93
31	A"	1281	1234	0.23
32	A"	1105	1065	0.72
33	A"	959	924	1.59
34	A"	820	790	0.05
35	A"	755	728	3.60
36	A"	243	234	0.01
37	A"	160	154	19.15
38	A"	110	106	4.96
39	A"	93	89	5.02

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.933	0.000
C2	-0.285	-0.977	0.000
C3	0.000	0.538	0.000
C4	-1.307	1.374	0.000
C5	-1.036	2.900	0.000
H6	0.839	-3.210	0.000
H7	-0.848	-1.269	0.898
H8	-0.848	-1.269	-0.898
H9	0.603	0.800	-0.888
H10	0.603	0.800	0.888
H11	-1.911	1.105	0.887
H12	-1.911	1.105	-0.887
H13	-1.980	3.471	0.000
H14	-0.458	3.194	0.893
H15	-0.458	3.194	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9230	2.8319	4.2635	5.4049	1.3876	2.4949	2.4949	2.9783	2.9783	4.5683	4.5683	6.3650	5.5209	5.5209
C2	1.9230		1.5408	2.5634	3.9485	2.4999	1.0994	1.0994	2.1761	2.1761	2.7863	2.7863	4.7593	4.2690	4.2690
C3	2.8319	1.5408		1.5518	2.5794	3.8402	2.1886	2.1886	1.1054	1.1054	2.1818	2.1818	3.5386	2.8398	2.8398
C4	4.2635	2.5634	1.5518		1.5496	5.0613	2.8292	2.8292	2.1835	2.1835	1.1065	1.1065	2.2018	2.1982	2.1982
C5	5.4049	3.9485	2.5794	1.5496		6.3908	4.2689	4.2689	2.8079	2.8079	2.1851	2.1851	1.1029	1.1039	1.1039
H6	1.3876	2.4999	3.8402	5.0613	6.3908		2.7232	2.7232	4.1140	4.1140	5.1927	5.1927	7.2507	6.5948	6.5948
H7	2.4949	1.0994	2.1886	2.8292	4.2689	2.7232		1.7955	3.0950	2.5278	2.6013	3.1548	4.9553	4.4807	4.8253
H8	2.4949	1.0994	2.1886	2.8292	4.2689	2.7232	1.7955		2.5278	3.0950	3.1548	2.6013	4.9553	4.8253	4.4807
H9	2.9783	2.1761	1.1054	2.1835	2.8079	4.1140	3.0950	2.5278		1.7762	3.0929	2.5327	3.8199	3.1668	2.6186
H10	2.9783	2.1761	1.1054	2.1835	2.8079	4.1140	2.5278	3.0950	1.7762		2.5327	3.0929	3.8199	2.6186	3.1668
H11	4.5683	2.7863	2.1818	1.1065	2.1851	5.1927	2.6013	3.1548	3.0929	2.5327		1.7743	2.5277	2.5453	3.1060
H12	4.5683	2.7863	2.1818	1.1065	2.1851	5.1927	3.1548	2.6013	2.5327	3.0929	1.7743		2.5277	3.1060	2.5453
H13	6.3650	4.7593	3.5386	2.2018	1.1029	7.2507	4.9553	4.9553	3.8199	3.8199	2.5277	2.5277		1.7861	1.7861
H14	5.5209	4.2690	2.8398	2.1982	1.1039	6.5948	4.4807	4.8253	3.1668	2.6186	2.5453	3.1060	1.7861		1.7857
H15	5.5209	4.2690	2.8398	2.1982	1.1039	6.5948	4.8253	4.4807	2.6186	3.1668	3.1060	2.5453	1.7861	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.189	S1	C2	H7	108.164
S1	C2	H8	108.164	C2	S1	H6	96.740
C2	C3	C4	111.965	C2	C3	H9	109.539
C2	C3	H10	109.539	C3	C2	H7	110.875
C3	C2	H8	110.875	C3	C4	C5	112.544
C3	C4	H11	109.179	C3	C4	H12	109.179
C4	C3	H9	109.373	C4	C3	H10	109.373
C4	C5	H13	111.101	C4	C5	H14	110.756
C4	C5	H15	110.756	C5	C4	H11	109.579
C5	C4	H12	109.579	H7	C2	H8	109.492
H9	C3	H10	106.920	H11	C4	H12	106.602
H13	C5	H14	108.073	H13	C5	H15	108.073
H14	C5	H15	107.963

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

using model chemistry: QCISD/6-31G

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

States and conformations

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