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	hartrees
Energy at 0K	-555.451430
Energy at 298.15K
HF Energy	-554.804556
Nuclear repulsion energy	223.547578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3012	27.59
2	A'	3125	2947	29.81
3	A'	3103	2927	30.39
4	A'	3099	2923	17.11
5	A'	3091	2915	4.84
6	A'	2781	2622	19.53
7	A'	1574	1485	4.79
8	A'	1562	1473	2.06
9	A'	1554	1466	1.85
10	A'	1551	1463	1.78
11	A'	1472	1388	2.94
12	A'	1450	1367	5.96
13	A'	1390	1310	13.51
14	A'	1304	1229	17.98
15	A'	1175	1108	2.41
16	A'	1119	1055	0.44
17	A'	1080	1019	0.48
18	A'	962	907	3.41
19	A'	884	834	1.76
20	A'	791	746	1.93
21	A'	402	379	1.00
22	A'	333	314	0.87
23	A'	157	148	1.56
24	A"	3193	3011	50.11
25	A"	3189	3007	6.65
26	A"	3155	2975	16.75
27	A"	3135	2956	2.23
28	A"	1565	1476	7.35
29	A"	1373	1295	0.17
30	A"	1354	1277	1.11
31	A"	1281	1208	0.47
32	A"	1129	1064	1.40
33	A"	965	910	1.70
34	A"	824	777	0.02
35	A"	762	719	3.95
36	A"	261	247	0.04
37	A"	189	178	19.97
38	A"	116	110	2.36
39	A"	101	96	4.65

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.839	0.000
C2	-0.226	-0.987	0.000
C3	0.000	0.520	0.000
C4	-1.314	1.299	0.000
C5	-1.094	2.809	0.000
H6	0.908	-3.092	0.000
H7	-0.795	-1.278	0.887
H8	-0.795	-1.278	-0.887
H9	0.591	0.800	-0.881
H10	0.591	0.800	0.881
H11	-1.905	1.012	0.879
H12	-1.905	1.012	-0.879
H13	-2.045	3.350	0.000
H14	-0.530	3.121	0.884
H15	-0.530	3.121	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8253	2.7376	4.1412	5.2697	1.3417	2.4225	2.4225	2.8942	2.8942	4.4438	4.4438	6.2217	5.3907	5.3907
C2	1.8253		1.5240	2.5316	3.8942	2.3905	1.0935	1.0935	2.1531	2.1531	2.7546	2.7546	4.7026	4.2126	4.2126
C3	2.7376	1.5240		1.5273	2.5370	3.7243	2.1569	2.1569	1.0968	1.0968	2.1545	2.1545	3.4909	2.7972	2.7972
C4	4.1412	2.5316	1.5273		1.5263	4.9206	2.7742	2.7742	2.1572	2.1572	1.0970	1.0970	2.1770	2.1716	2.1716
C5	5.2697	3.8942	2.5370	1.5263		6.2312	4.1930	4.1930	2.7661	2.7661	2.1584	2.1584	1.0938	1.0942	1.0942
H6	1.3417	2.3905	3.7243	4.9206	6.2312		2.6411	2.6411	4.0027	4.0027	5.0521	5.0521	7.0857	6.4374	6.4374
H7	2.4225	1.0935	2.1569	2.7742	4.1930	2.6411		1.7747	3.0600	2.4977	2.5449	3.0978	4.8747	4.4064	4.7492
H8	2.4225	1.0935	2.1569	2.7742	4.1930	2.6411	1.7747		2.4977	3.0600	3.0978	2.5449	4.8747	4.7492	4.4064
H9	2.8942	2.1531	1.0968	2.1572	2.7661	4.0027	3.0600	2.4977		1.7611	3.0609	2.5047	3.7714	3.1234	2.5770
H10	2.8942	2.1531	1.0968	2.1572	2.7661	4.0027	2.4977	3.0600	1.7611		2.5047	3.0609	3.7714	2.5770	3.1234
H11	4.4438	2.7546	2.1545	1.0970	2.1584	5.0521	2.5449	3.0978	3.0609	2.5047		1.7579	2.5010	2.5170	3.0732
H12	4.4438	2.7546	2.1545	1.0970	2.1584	5.0521	3.0978	2.5449	2.5047	3.0609	1.7579		2.5010	3.0732	2.5170
H13	6.2217	4.7026	3.4909	2.1770	1.0938	7.0857	4.8747	4.8747	3.7714	3.7714	2.5010	2.5010		1.7693	1.7693
H14	5.3907	4.2126	2.7972	2.1716	1.0942	6.4374	4.4064	4.7492	3.1234	2.5770	2.5170	3.0732	1.7693		1.7686
H15	5.3907	4.2126	2.7972	2.1716	1.0942	6.4374	4.7492	4.4064	2.5770	3.1234	3.0732	2.5170	1.7693	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.314	S1	C2	H7	109.631
S1	C2	H8	109.631	C2	S1	H6	96.830
C2	C3	C4	112.131	C2	C3	H9	109.397
C2	C3	H10	109.397	C3	C2	H7	109.886
C3	C2	H8	109.886	C3	C4	C5	112.360
C3	C4	H11	109.269	C3	C4	H12	109.269
C4	C3	H9	109.487	C4	C3	H10	109.487
C4	C5	H13	111.312	C4	C5	H14	110.847
C4	C5	H15	110.847	C5	C4	H11	109.639
C5	C4	H12	109.639	H7	C2	H8	108.479
H9	C3	H10	106.797	H11	C4	H12	106.489
H13	C5	H14	107.930	H13	C5	H15	107.930
H14	C5	H15	107.833

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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