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	hartrees
Energy at 0K	-555.520226
Energy at 298.15K
HF Energy	-554.804069
Nuclear repulsion energy	222.807598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2989	36.01
2	A'	3088	2941	33.30
3	A'	3062	2916	34.95
4	A'	3058	2912	14.47
5	A'	3049	2904	13.28
6	A'	2713	2584	29.73
7	A'	1563	1489	4.03
8	A'	1551	1477	1.35
9	A'	1545	1471	3.41
10	A'	1541	1468	0.52
11	A'	1468	1398	2.77
12	A'	1453	1384	5.63
13	A'	1388	1322	12.37
14	A'	1301	1239	19.33
15	A'	1169	1113	1.93
16	A'	1111	1058	0.40
17	A'	1073	1022	0.27
18	A'	958	912	3.16
19	A'	881	839	1.80
20	A'	780	743	2.07
21	A'	400	381	0.90
22	A'	331	315	0.80
23	A'	157	149	1.45
24	A"	3143	2993	43.52
25	A"	3135	2985	31.47
26	A"	3102	2954	17.16
27	A"	3081	2934	3.51
28	A"	1550	1476	6.64
29	A"	1365	1300	0.15
30	A"	1346	1282	1.05
31	A"	1274	1213	0.39
32	A"	1121	1068	1.26
33	A"	959	913	1.48
34	A"	818	779	0.02
35	A"	755	719	3.24
36	A"	255	243	0.03
37	A"	183	174	17.28
38	A"	114	109	2.05
39	A"	99	94	4.60

Atom	x (Å)	y (Å)	z (Å)
S1	1.394	-1.847	0.000
C2	-0.223	-0.987	0.000
C3	0.000	0.524	0.000
C4	-1.318	1.304	0.000
C5	-1.102	2.818	0.000
H6	0.905	-3.103	0.000
H7	-0.794	-1.281	0.889
H8	-0.794	-1.281	-0.889
H9	0.593	0.806	-0.882
H10	0.593	0.806	0.882
H11	-1.911	1.015	0.881
H12	-1.911	1.015	-0.881
H13	-2.058	3.357	0.000
H14	-0.537	3.134	0.887
H15	-0.537	3.134	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8318	2.7508	4.1572	5.2913	1.3479	2.4285	2.4285	2.9083	2.9083	4.4600	4.4600	6.2449	5.4156	5.4156
C2	1.8318		1.5280	2.5391	3.9059	2.3977	1.0961	1.0961	2.1590	2.1590	2.7630	2.7630	4.7158	4.2274	4.2274
C3	2.7508	1.5280		1.5310	2.5451	3.7384	2.1632	2.1632	1.0999	1.0999	2.1605	2.1605	3.5013	2.8082	2.8082
C4	4.1572	2.5391	1.5310		1.5298	4.9356	2.7832	2.7832	2.1629	2.1629	1.1003	1.1003	2.1825	2.1783	2.1783
C5	5.2913	3.9059	2.5451	1.5298		6.2522	4.2061	4.2061	2.7754	2.7754	2.1634	2.1634	1.0970	1.0978	1.0978
H6	1.3479	2.3977	3.7384	4.9356	6.2522		2.6447	2.6447	4.0194	4.0194	5.0660	5.0660	7.1070	6.4627	6.4627
H7	2.4285	1.0961	2.1632	2.7832	4.2061	2.6447		1.7773	3.0686	2.5061	2.5538	3.1069	4.8888	4.4227	4.7657
H8	2.4285	1.0961	2.1632	2.7832	4.2061	2.6447	1.7773		2.5061	3.0686	3.1069	2.5538	4.8888	4.7657	4.4227
H9	2.9083	2.1590	1.0999	2.1629	2.7754	4.0194	3.0686	2.5061		1.7644	3.0696	2.5128	3.7835	3.1349	2.5881
H10	2.9083	2.1590	1.0999	2.1629	2.7754	4.0194	2.5061	3.0686	1.7644		2.5128	3.0696	3.7835	2.5881	3.1349
H11	4.4600	2.7630	2.1605	1.1003	2.1634	5.0660	2.5538	3.1069	3.0696	2.5128		1.7616	2.5061	2.5249	3.0821
H12	4.4600	2.7630	2.1605	1.1003	2.1634	5.0660	3.1069	2.5538	2.5128	3.0696	1.7616		2.5061	3.0821	2.5249
H13	6.2449	4.7158	3.5013	2.1825	1.0970	7.1070	4.8888	4.8888	3.7835	3.7835	2.5061	2.5061		1.7743	1.7743
H14	5.4156	4.2274	2.8082	2.1783	1.0978	6.4627	4.4227	4.7657	3.1349	2.5881	2.5249	3.0821	1.7743		1.7736
H15	5.4156	4.2274	2.8082	2.1783	1.0978	6.4627	4.7657	4.4227	2.5881	3.1349	3.0821	2.5249	1.7743	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.589	S1	C2	H7	109.501
S1	C2	H8	109.501	C2	S1	H6	96.707
C2	C3	C4	112.208	C2	C3	H9	109.402
C2	C3	H10	109.402	C3	C2	H7	109.953
C3	C2	H8	109.953	C3	C4	C5	112.509
C3	C4	H11	109.291	C3	C4	H12	109.291
C4	C3	H9	109.506	C4	C3	H10	109.506
C4	C5	H13	111.305	C4	C5	H14	110.930
C4	C5	H15	110.930	C5	C4	H11	109.601
C5	C4	H12	109.601	H7	C2	H8	108.325
H9	C3	H10	106.661	H11	C4	H12	106.358
H13	C5	H14	107.883	H13	C5	H15	107.883
H14	C5	H15	107.760

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)