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	hartrees
Energy at 0K	-553.371180
Energy at 298.15K
HF Energy	-553.225001
Nuclear repulsion energy	219.927629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2992	31.47
2	A'	3123	2973	19.44
3	A'	3083	2935	20.52
4	A'	3073	2926	18.07
5	A'	3069	2922	10.67
6	A'	2473	2354	41.19
7	A'	1592	1516	7.22
8	A'	1580	1504	2.84
9	A'	1570	1495	0.68
10	A'	1554	1480	3.82
11	A'	1482	1411	3.48
12	A'	1424	1356	3.60
13	A'	1390	1323	11.50
14	A'	1304	1241	29.30
15	A'	1156	1101	5.72
16	A'	1060	1009	2.49
17	A'	1019	970	1.60
18	A'	930	886	2.35
19	A'	828	789	3.01
20	A'	698	664	7.54
21	A'	397	378	1.39
22	A'	318	303	1.92
23	A'	154	147	2.08
24	A"	3187	3034	18.81
25	A"	3145	2994	48.41
26	A"	3126	2975	3.22
27	A"	3099	2950	2.27
28	A"	1588	1511	8.21
29	A"	1392	1325	0.04
30	A"	1369	1303	0.68
31	A"	1283	1222	0.56
32	A"	1120	1066	0.11
33	A"	963	917	2.18
34	A"	821	781	0.01
35	A"	766	730	6.35
36	A"	249	237	0.00
37	A"	177	168	23.41
38	A"	117	112	4.94
39	A"	100	95	2.82

Atom	x (Å)	y (Å)	z (Å)
S1	1.377	-1.914	0.000
C2	-0.292	-0.972	0.000
C3	0.000	0.534	0.000
C4	-1.307	1.359	0.000
C5	-1.023	2.878	0.000
H6	0.847	-3.180	0.000
H7	-0.843	-1.263	0.894
H8	-0.843	-1.263	-0.894
H9	0.593	0.790	-0.885
H10	0.593	0.790	0.885
H11	-1.900	1.096	0.883
H12	-1.900	1.096	-0.883
H13	-1.956	3.449	0.000
H14	-0.447	3.159	0.887
H15	-0.447	3.159	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9166	2.8091	4.2336	5.3596	1.3729	2.4811	2.4811	2.9513	2.9513	4.5365	4.5365	6.3147	5.4632	5.4632
C2	1.9166		1.5344	2.5432	3.9189	2.4846	1.0898	1.0898	2.1610	2.1610	2.7645	2.7645	4.7243	4.2278	4.2278
C3	2.8091	1.5344		1.5460	2.5573	3.8100	2.1769	2.1769	1.0950	1.0950	2.1691	2.1691	3.5104	2.8060	2.8060
C4	4.2336	2.5432	1.5460		1.5448	5.0251	2.8087	2.8087	2.1717	2.1717	1.0958	1.0958	2.1882	2.1826	2.1826
C5	5.3596	3.9189	2.5573	1.5448		6.3404	4.2396	4.2396	2.7843	2.7843	2.1736	2.1736	1.0935	1.0941	1.0941
H6	1.3729	2.4846	3.8100	5.0251	6.3404		2.7084	2.7084	4.0757	4.0757	5.1587	5.1587	7.1979	6.5303	6.5303
H7	2.4811	1.0898	2.1769	2.8087	4.2396	2.7084		1.7879	3.0722	2.5050	2.5841	3.1363	4.9233	4.4389	4.7827
H8	2.4811	1.0898	2.1769	2.8087	4.2396	2.7084	1.7879		2.5050	3.0722	3.1363	2.5841	4.9233	4.7827	4.4389
H9	2.9513	2.1610	1.0950	2.1717	2.7843	4.0757	3.0722	2.5050		1.7691	3.0710	2.5111	3.7878	3.1350	2.5867
H10	2.9513	2.1610	1.0950	2.1717	2.7843	4.0757	2.5050	3.0722	1.7691		2.5111	3.0710	3.7878	2.5867	3.1350
H11	4.5365	2.7645	2.1691	1.0958	2.1736	5.1587	2.5841	3.1363	3.0710	2.5111		1.7667	2.5146	2.5232	3.0821
H12	4.5365	2.7645	2.1691	1.0958	2.1736	5.1587	3.1363	2.5841	2.5111	3.0710	1.7667		2.5146	3.0821	2.5232
H13	6.3147	4.7243	3.5104	2.1882	1.0935	7.1979	4.9233	4.9233	3.7878	3.7878	2.5146	2.5146		1.7738	1.7738
H14	5.4632	4.2278	2.8060	2.1826	1.0941	6.5303	4.4389	4.7827	3.1350	2.5867	2.5232	3.0821	1.7738		1.7733
H15	5.4632	4.2278	2.8060	2.1826	1.0941	6.5303	4.7827	4.4389	2.5867	3.1350	3.0821	2.5232	1.7738	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.470	S1	C2	H7	108.055
S1	C2	H8	108.055	C2	S1	H6	96.717
C2	C3	C4	111.297	C2	C3	H9	109.409
C2	C3	H10	109.409	C3	C2	H7	110.966
C3	C2	H8	110.966	C3	C4	C5	111.662
C3	C4	H11	109.197	C3	C4	H12	109.197
C4	C3	H9	109.444	C4	C3	H10	109.444
C4	C5	H13	110.915	C4	C5	H14	110.435
C4	C5	H15	110.435	C5	C4	H11	109.628
C5	C4	H12	109.628	H7	C2	H8	110.221
H9	C3	H10	107.766	H11	C4	H12	107.432
H13	C5	H14	108.353	H13	C5	H15	108.353
H14	C5	H15	108.266

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

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

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