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	hartrees
Energy at 0K	-552.585391
Energy at 298.15K
HF Energy	-552.094486
Nuclear repulsion energy	221.604572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3002	28.12
2	A'	3106	2954	27.50
3	A'	3086	2935	20.97
4	A'	3081	2931	14.37
5	A'	3076	2926	4.97
6	A'	2779	2644	12.13
7	A'	1607	1529	5.48
8	A'	1596	1519	2.84
9	A'	1587	1509	0.46
10	A'	1581	1504	4.18
11	A'	1495	1422	3.25
12	A'	1435	1366	2.98
13	A'	1405	1336	12.03
14	A'	1331	1267	16.59
15	A'	1166	1109	4.79
16	A'	1065	1013	2.14
17	A'	1027	977	1.29
18	A'	945	899	1.62
19	A'	863	821	1.15
20	A'	756	719	3.02
21	A'	402	382	1.06
22	A'	330	314	1.04
23	A'	158	151	1.53
24	A"	3165	3011	45.49
25	A"	3157	3003	17.55
26	A"	3132	2980	5.28
27	A"	3111	2960	1.54
28	A"	1603	1525	7.19
29	A"	1399	1331	0.11
30	A"	1381	1314	0.90
31	A"	1303	1239	0.57
32	A"	1150	1094	0.65
33	A"	987	939	2.14
34	A"	838	797	0.01
35	A"	768	731	5.10
36	A"	258	245	0.03
37	A"	195	185	20.89
38	A"	118	112	4.48
39	A"	101	96	2.37

Atom	x (Å)	y (Å)	z (Å)
S1	1.419	-1.844	0.000
C2	-0.217	-1.003	0.000
C3	0.000	0.529	0.000
C4	-1.346	1.296	0.000
C5	-1.133	2.831	0.000
H6	0.956	-3.100	0.000
H7	-0.781	-1.293	0.892
H8	-0.781	-1.293	-0.892
H9	0.581	0.814	-0.887
H10	0.581	0.814	0.887
H11	-1.926	1.004	0.885
H12	-1.926	1.004	-0.885
H13	-2.093	3.359	0.000
H14	-0.569	3.136	0.888
H15	-0.569	3.136	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8401	2.7652	4.1839	5.3259	1.3390	2.4370	2.4370	2.9244	2.9244	4.4814	4.4814	6.2771	5.4350	5.4350
C2	1.8401		1.5479	2.5610	3.9416	2.4025	1.0940	1.0940	2.1736	2.1736	2.7803	2.7803	4.7480	4.2478	4.2478
C3	2.7652	1.5479		1.5492	2.5651	3.7528	2.1744	2.1744	1.0973	1.0973	2.1722	2.1722	3.5193	2.8119	2.8119
C4	4.1839	2.5610	1.5492		1.5498	4.9617	2.7962	2.7962	2.1753	2.1753	1.0976	1.0976	2.1940	2.1863	2.1863
C5	5.3259	3.9416	2.5651	1.5498		6.2875	4.2342	4.2342	2.7912	2.7912	2.1795	2.1795	1.0954	1.0956	1.0956
H6	1.3390	2.4025	3.7528	4.9617	6.2875		2.6595	2.6595	4.0302	4.0302	5.0917	5.0917	7.1418	6.4805	6.4805
H7	2.4370	1.0940	2.1744	2.7962	4.2342	2.6595		1.7835	3.0752	2.5089	2.5668	3.1218	4.9153	4.4344	4.7784
H8	2.4370	1.0940	2.1744	2.7962	4.2342	2.6595	1.7835		2.5089	3.0752	3.1218	2.5668	4.9153	4.7784	4.4344
H9	2.9244	2.1736	1.0973	2.1753	2.7912	4.0302	3.0752	2.5089		1.7731	3.0756	2.5140	3.7961	3.1408	2.5911
H10	2.9244	2.1736	1.0973	2.1753	2.7912	4.0302	2.5089	3.0752	1.7731		2.5140	3.0756	3.7961	2.5911	3.1408
H11	4.4814	2.7803	2.1722	1.0976	2.1795	5.0917	2.5668	3.1218	3.0756	2.5140		1.7703	2.5215	2.5273	3.0876
H12	4.4814	2.7803	2.1722	1.0976	2.1795	5.0917	3.1218	2.5668	2.5140	3.0756	1.7703		2.5215	3.0876	2.5273
H13	6.2771	4.7480	3.5193	2.1940	1.0954	7.1418	4.9153	4.9153	3.7961	3.7961	2.5215	2.5215		1.7777	1.7777
H14	5.4350	4.2478	2.8119	2.1863	1.0956	6.4805	4.4344	4.7784	3.1408	2.5911	2.5273	3.0876	1.7777		1.7769
H15	5.4350	4.2478	2.8119	2.1863	1.0956	6.4805	4.7784	4.4344	2.5911	3.1408	3.0876	2.5273	1.7777	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.104	S1	C2	H7	109.683
S1	C2	H8	109.683	C2	S1	H6	96.914
C2	C3	C4	111.566	C2	C3	H9	109.330
C2	C3	H10	109.330	C3	C2	H7	109.581
C3	C2	H8	109.581	C3	C4	C5	111.731
C3	C4	H11	109.114	C3	C4	H12	109.114
C4	C3	H9	109.372	C4	C3	H10	109.372
C4	C5	H13	110.912	C4	C5	H14	110.287
C4	C5	H15	110.287	C5	C4	H11	109.643
C5	C4	H12	109.643	H7	C2	H8	109.195
H9	C3	H10	107.792	H11	C4	H12	107.496
H13	C5	H14	108.458	H13	C5	H15	108.458
H14	C5	H15	108.367

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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