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	hartrees
Energy at 0K	-555.602974
Energy at 298.15K
HF Energy	-554.824456
Nuclear repulsion energy	223.441869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	2984	37.36
2	A'	3150	2931	32.77
3	A'	3121	2904	42.75
4	A'	3118	2902	21.28
5	A'	3111	2895	10.48
6	A'	2805	2610	16.25
7	A'	1564	1455	4.45
8	A'	1551	1443	1.63
9	A'	1546	1438	2.88
10	A'	1542	1435	0.84
11	A'	1471	1369	2.90
12	A'	1461	1359	6.10
13	A'	1396	1299	14.86
14	A'	1308	1218	21.15
15	A'	1173	1092	1.46
16	A'	1117	1039	0.32
17	A'	1078	1003	0.02
18	A'	962	895	2.83
19	A'	888	826	2.10
20	A'	786	731	1.62
21	A'	400	372	0.87
22	A'	333	309	0.78
23	A'	156	145	1.41
24	A"	3210	2987	32.70
25	A"	3201	2979	38.86
26	A"	3168	2948	20.01
27	A"	3147	2928	2.13
28	A"	1550	1442	7.32
29	A"	1363	1268	0.32
30	A"	1344	1251	1.54
31	A"	1274	1185	0.33
32	A"	1117	1040	1.85
33	A"	958	892	1.09
34	A"	820	763	0.06
35	A"	758	705	1.75
36	A"	251	233	0.00
37	A"	111	104	2.10
38	A"	108	100	1.09
39	A"	50	47	17.29

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.846	0.000
C2	-0.223	-0.986	0.000
C3	0.000	0.523	0.000
C4	-1.315	1.303	0.000
C5	-1.098	2.815	0.000
H6	0.898	-3.085	0.000
H7	-0.790	-1.274	0.884
H8	-0.790	-1.274	-0.884
H9	0.587	0.804	-0.878
H10	0.587	0.804	0.878
H11	-1.902	1.017	0.876
H12	-1.902	1.017	-0.876
H13	-2.047	3.350	0.000
H14	-0.536	3.126	0.881
H15	-0.536	3.126	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8288	2.7473	4.1519	5.2841	1.3328	2.4211	2.4211	2.9050	2.9050	4.4510	4.4510	6.2305	5.4049	5.4049
C2	1.8288		1.5257	2.5362	3.9006	2.3800	1.0888	1.0888	2.1521	2.1521	2.7569	2.7569	4.7041	4.2172	4.2172
C3	2.7473	1.5257		1.5289	2.5414	3.7184	2.1532	2.1532	1.0928	1.0928	2.1520	2.1520	3.4902	2.7999	2.7999
C4	4.1519	2.5362	1.5289		1.5277	4.9148	2.7750	2.7750	2.1537	2.1537	1.0930	1.0930	2.1740	2.1696	2.1696
C5	5.2841	3.9006	2.5414	1.5277		6.2289	4.1954	4.1954	2.7669	2.7669	2.1559	2.1559	1.0894	1.0905	1.0905
H6	1.3328	2.3800	3.7184	4.9148	6.2289		2.6288	2.6288	3.9988	3.9988	5.0441	5.0441	7.0773	6.4353	6.4353
H7	2.4211	1.0888	2.1532	2.7750	4.1954	2.6288		1.7685	3.0527	2.4928	2.5475	3.0967	4.8733	4.4077	4.7482
H8	2.4211	1.0888	2.1532	2.7750	4.1954	2.6288	1.7685		2.4928	3.0527	3.0967	2.5475	4.8733	4.7482	4.4077
H9	2.9050	2.1521	1.0928	2.1537	2.7669	3.9988	3.0527	2.4928		1.7558	3.0530	2.4987	3.7673	3.1225	2.5797
H10	2.9050	2.1521	1.0928	2.1537	2.7669	3.9988	2.4928	3.0527	1.7558		2.4987	3.0530	3.7673	2.5797	3.1225
H11	4.4510	2.7569	2.1520	1.0930	2.1559	5.0441	2.5475	3.0967	3.0530	2.4987		1.7528	2.4963	2.5127	3.0665
H12	4.4510	2.7569	2.1520	1.0930	2.1559	5.0441	3.0967	2.5475	2.4987	3.0530	1.7528		2.4963	3.0665	2.5127
H13	6.2305	4.7041	3.4902	2.1740	1.0894	7.0773	4.8733	4.8733	3.7673	3.7673	2.4963	2.4963		1.7634	1.7634
H14	5.4049	4.2172	2.7999	2.1696	1.0905	6.4353	4.4077	4.7482	3.1225	2.5797	2.5127	3.0665	1.7634		1.7628
H15	5.4049	4.2172	2.7999	2.1696	1.0905	6.4353	4.7482	4.4077	2.5797	3.1225	3.0665	2.5127	1.7634	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.637	S1	C2	H7	109.536
S1	C2	H8	109.536	C2	S1	H6	96.400
C2	C3	C4	112.251	C2	C3	H9	109.433
C2	C3	H10	109.433	C3	C2	H7	109.754
C3	C2	H8	109.754	C3	C4	C5	112.496
C3	C4	H11	109.197	C3	C4	H12	109.197
C4	C3	H9	109.341	C4	C3	H10	109.341
C4	C5	H13	111.239	C4	C5	H14	110.820
C4	C5	H15	110.820	C5	C4	H11	109.582
C5	C4	H12	109.582	H7	C2	H8	108.607
H9	C3	H10	106.896	H11	C4	H12	106.612
H13	C5	H14	107.987	H13	C5	H15	107.987
H14	C5	H15	107.853

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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