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	hartrees
Energy at 0K	-555.700105
Energy at 298.15K
HF Energy	-554.882118
Nuclear repulsion energy	223.088431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2993	40.34
2	A'	3092	2951	35.46
3	A'	3062	2923	41.39
4	A'	3059	2919	13.80
5	A'	3054	2914	14.12
6	A'	2731	2606	12.75
7	A'	1538	1468	4.00
8	A'	1524	1455	1.92
9	A'	1520	1450	1.26
10	A'	1516	1447	0.09
11	A'	1450	1384	2.44
12	A'	1445	1379	4.36
13	A'	1382	1319	12.38
14	A'	1296	1237	22.93
15	A'	1161	1108	0.85
16	A'	1100	1050	0.25
17	A'	1059	1011	0.01
18	A'	947	904	1.65
19	A'	871	831	1.65
20	A'	768	733	2.10
21	A'	396	378	0.72
22	A'	327	312	0.73
23	A'	153	146	1.23
24	A"	3149	3006	37.06
25	A"	3132	2989	48.74
26	A"	3106	2964	12.76
27	A"	3084	2944	2.06
28	A"	1523	1454	6.20
29	A"	1352	1290	0.23
30	A"	1332	1272	1.27
31	A"	1259	1202	0.30
32	A"	1103	1053	1.64
33	A"	950	907	0.91
34	A"	818	780	0.04
35	A"	762	727	1.37
36	A"	246	234	0.02
37	A"	153	146	12.42
38	A"	108	103	0.54
39	A"	81	78	7.11

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.859	0.000
C2	-0.239	-0.983	0.000
C3	0.000	0.523	0.000
C4	-1.306	1.316	0.000
C5	-1.071	2.825	0.000
H6	0.878	-3.105	0.000
H7	-0.804	-1.269	0.887
H8	-0.804	-1.269	-0.887
H9	0.590	0.797	-0.880
H10	0.590	0.797	0.880
H11	-1.897	1.037	0.879
H12	-1.897	1.037	-0.879
H13	-2.016	3.373	0.000
H14	-0.505	3.130	0.884
H15	-0.505	3.130	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8396	2.7521	4.1580	5.2865	1.3426	2.4296	2.4296	2.9073	2.9073	4.4599	4.4599	6.2373	5.4058	5.4058
C2	1.8396		1.5241	2.5343	3.8980	2.3975	1.0906	1.0906	2.1514	2.1514	2.7572	2.7572	4.7048	4.2152	4.2152
C3	2.7521	1.5241		1.5279	2.5398	3.7318	2.1547	2.1547	1.0947	1.0947	2.1527	2.1527	3.4916	2.7992	2.7992
C4	4.1580	2.5343	1.5279		1.5276	4.9303	2.7782	2.7782	2.1536	2.1536	1.0950	1.0950	2.1767	2.1713	2.1713
C5	5.2865	3.8980	2.5398	1.5276		6.2419	4.1975	4.1975	2.7656	2.7656	2.1565	2.1565	1.0920	1.0930	1.0930
H6	1.3426	2.3975	3.7318	4.9303	6.2419		2.6433	2.6433	4.0100	4.0100	5.0620	5.0620	7.0948	6.4471	6.4471
H7	2.4296	1.0906	2.1547	2.7782	4.1975	2.6433		1.7748	3.0554	2.4920	2.5516	3.1033	4.8790	4.4091	4.7515
H8	2.4296	1.0906	2.1547	2.7782	4.1975	2.6433	1.7748		2.4920	3.0554	3.1033	2.5516	4.8790	4.7515	4.4091
H9	2.9073	2.1514	1.0947	2.1536	2.7656	4.0100	3.0554	2.4920		1.7608	3.0553	2.4979	3.7687	3.1231	2.5773
H10	2.9073	2.1514	1.0947	2.1536	2.7656	4.0100	2.4920	3.0554	1.7608		2.4979	3.0553	3.7687	2.5773	3.1231
H11	4.4599	2.7572	2.1527	1.0950	2.1565	5.0620	2.5516	3.1033	3.0553	2.4979		1.7579	2.4989	2.5135	3.0699
H12	4.4599	2.7572	2.1527	1.0950	2.1565	5.0620	3.1033	2.5516	2.4979	3.0553	1.7579		2.4989	3.0699	2.5135
H13	6.2373	4.7048	3.4916	2.1767	1.0920	7.0948	4.8790	4.8790	3.7687	3.7687	2.4989	2.4989		1.7673	1.7673
H14	5.4058	4.2152	2.7992	2.1713	1.0930	6.4471	4.4091	4.7515	3.1231	2.5773	2.5135	3.0699	1.7673		1.7671
H15	5.4058	4.2152	2.7992	2.1713	1.0930	6.4471	4.7515	4.4091	2.5773	3.1231	3.0699	2.5135	1.7673	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.446	S1	C2	H7	109.346
S1	C2	H8	109.346	C2	S1	H6	96.521
C2	C3	C4	112.275	C2	C3	H9	109.384
C2	C3	H10	109.384	C3	C2	H7	109.883
C3	C2	H8	109.883	C3	C4	C5	112.445
C3	C4	H11	109.205	C3	C4	H12	109.205
C4	C3	H9	109.290	C4	C3	H10	109.290
C4	C5	H13	111.297	C4	C5	H14	110.811
C4	C5	H15	110.811	C5	C4	H11	109.522
C5	C4	H12	109.522	H7	C2	H8	108.919
H9	C3	H10	107.080	H11	C4	H12	106.778
H13	C5	H14	107.958	H13	C5	H15	107.958
H14	C5	H15	107.870

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

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

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