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	hartrees
Energy at 0K	-555.514552
Energy at 298.15K
HF Energy	-554.804198
Nuclear repulsion energy	222.938627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2986	32.63
2	A'	3100	2935	31.59
3	A'	3074	2910	36.02
4	A'	3071	2907	11.66
5	A'	3063	2899	10.33
6	A'	2726	2581	26.44
7	A'	1567	1483	4.64
8	A'	1554	1471	1.52
9	A'	1548	1465	3.51
10	A'	1545	1462	0.34
11	A'	1472	1393	3.20
12	A'	1458	1380	5.44
13	A'	1393	1318	12.18
14	A'	1305	1235	17.78
15	A'	1173	1110	2.04
16	A'	1115	1055	0.39
17	A'	1077	1019	0.29
18	A'	961	909	3.34
19	A'	885	838	1.79
20	A'	787	745	1.69
21	A'	402	380	0.93
22	A'	333	315	0.76
23	A'	158	149	1.45
24	A"	3157	2988	42.13
25	A"	3151	2982	25.99
26	A"	3118	2952	16.43
27	A"	3097	2932	3.00
28	A"	1553	1470	7.00
29	A"	1369	1295	0.15
30	A"	1350	1278	1.04
31	A"	1278	1209	0.41
32	A"	1125	1065	1.26
33	A"	961	910	1.53
34	A"	820	776	0.02
35	A"	756	716	3.47
36	A"	255	241	0.03
37	A"	184	174	17.67
38	A"	114	108	2.04
39	A"	99	93	4.60

Atom	x (Å)	y (Å)	z (Å)
S1	1.394	-1.846	0.000
C2	-0.222	-0.987	0.000
C3	0.000	0.524	0.000
C4	-1.318	1.303	0.000
C5	-1.103	2.817	0.000
H6	0.906	-3.101	0.000
H7	-0.792	-1.281	0.888
H8	-0.792	-1.281	-0.888
H9	0.593	0.806	-0.882
H10	0.593	0.806	0.882
H11	-1.910	1.014	0.880
H12	-1.910	1.014	-0.880
H13	-2.058	3.354	0.000
H14	-0.539	3.132	0.886
H15	-0.539	3.132	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8296	2.7491	4.1549	5.2887	1.3471	2.4265	2.4265	2.9068	2.9068	4.4574	4.4574	6.2414	5.4130	5.4130
C2	1.8296		1.5275	2.5386	3.9048	2.3957	1.0955	1.0955	2.1580	2.1580	2.7623	2.7623	4.7139	4.2259	4.2259
C3	2.7491	1.5275		1.5305	2.5443	3.7364	2.1618	2.1618	1.0991	1.0991	2.1594	2.1594	3.4996	2.8071	2.8071
C4	4.1549	2.5386	1.5305		1.5292	4.9331	2.7817	2.7817	2.1617	2.1617	1.0995	1.0995	2.1812	2.1772	2.1772
C5	5.2887	3.9048	2.5443	1.5292		6.2494	4.2040	4.2040	2.7741	2.7741	2.1623	2.1623	1.0963	1.0971	1.0971
H6	1.3471	2.3957	3.7364	4.9331	6.2494		2.6431	2.6431	4.0174	4.0174	5.0633	5.0633	7.1032	6.4597	6.4597
H7	2.4265	1.0955	2.1618	2.7817	4.2040	2.6431		1.7761	3.0667	2.5046	2.5525	3.1051	4.8860	4.4204	4.7632
H8	2.4265	1.0955	2.1618	2.7817	4.2040	2.6431	1.7761		2.5046	3.0667	3.1051	2.5525	4.8860	4.7632	4.4204
H9	2.9068	2.1580	1.0991	2.1617	2.7741	4.0174	3.0667	2.5046		1.7632	3.0677	2.5114	3.7815	3.1334	2.5870
H10	2.9068	2.1580	1.0991	2.1617	2.7741	4.0174	2.5046	3.0667	1.7632		2.5114	3.0677	3.7815	2.5870	3.1334
H11	4.4574	2.7623	2.1594	1.0995	2.1623	5.0633	2.5525	3.1051	3.0677	2.5114		1.7604	2.5045	2.5234	3.0803
H12	4.4574	2.7623	2.1594	1.0995	2.1623	5.0633	3.1051	2.5525	2.5114	3.0677	1.7604		2.5045	3.0803	2.5234
H13	6.2414	4.7139	3.4996	2.1812	1.0963	7.1032	4.8860	4.8860	3.7815	3.7815	2.5045	2.5045		1.7733	1.7733
H14	5.4130	4.2259	2.8071	2.1772	1.0971	6.4597	4.4204	4.7632	3.1334	2.5870	2.5234	3.0803	1.7733		1.7725
H15	5.4130	4.2259	2.8071	2.1772	1.0971	6.4597	4.7632	4.4204	2.5870	3.1334	3.0803	2.5234	1.7733	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.617	S1	C2	H7	109.532
S1	C2	H8	109.532	C2	S1	H6	96.723
C2	C3	C4	112.231	C2	C3	H9	109.403
C2	C3	H10	109.403	C3	C2	H7	109.913
C3	C2	H8	109.913	C3	C4	C5	112.518
C3	C4	H11	109.287	C3	C4	H12	109.287
C4	C3	H9	109.495	C4	C3	H10	109.495
C4	C5	H13	111.284	C4	C5	H14	110.923
C4	C5	H15	110.923	C5	C4	H11	109.598
C5	C4	H12	109.598	H7	C2	H8	108.314
H9	C3	H10	106.656	H11	C4	H12	106.363
H13	C5	H14	107.894	H13	C5	H15	107.894
H14	C5	H15	107.774

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

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

States and conformations

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