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	hartrees
Energy at 0K	-555.481346
Energy at 298.15K
HF Energy	-554.804570
Nuclear repulsion energy	223.761487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3010	27.31
2	A'	3126	2945	29.73
3	A'	3104	2925	30.02
4	A'	3100	2921	17.38
5	A'	3092	2914	4.57
6	A'	2780	2620	19.66
7	A'	1575	1484	5.00
8	A'	1563	1472	1.97
9	A'	1555	1465	1.71
10	A'	1551	1462	1.96
11	A'	1474	1388	3.06
12	A'	1451	1367	5.87
13	A'	1391	1310	13.50
14	A'	1305	1230	17.67
15	A'	1177	1109	2.47
16	A'	1120	1055	0.44
17	A'	1082	1019	0.49
18	A'	963	908	3.51
19	A'	885	834	1.73
20	A'	792	746	1.84
21	A'	403	380	1.00
22	A'	334	314	0.84
23	A'	158	149	1.55
24	A"	3194	3009	48.61
25	A"	3190	3005	7.44
26	A"	3156	2973	16.72
27	A"	3136	2955	2.17
28	A"	1565	1475	7.46
29	A"	1374	1295	0.17
30	A"	1355	1277	1.11
31	A"	1282	1208	0.49
32	A"	1129	1064	1.39
33	A"	966	910	1.75
34	A"	824	777	0.02
35	A"	763	719	4.02
36	A"	262	247	0.05
37	A"	192	181	20.05
38	A"	117	110	2.35
39	A"	102	96	4.51

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.836	0.000
C2	-0.225	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.313	1.297	0.000
C5	-1.093	2.806	0.000
H6	0.908	-3.090	0.000
H7	-0.794	-1.277	0.887
H8	-0.794	-1.277	-0.887
H9	0.591	0.800	-0.880
H10	0.591	0.800	0.880
H11	-1.903	1.011	0.879
H12	-1.903	1.011	-0.879
H13	-2.044	3.347	0.000
H14	-0.529	3.118	0.884
H15	-0.529	3.118	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8230	2.7343	4.1363	5.2635	1.3417	2.4203	2.4203	2.8910	2.8910	4.4388	4.4388	6.2156	5.3847	5.3847
C2	1.8230		1.5223	2.5287	3.8899	2.3894	1.0932	1.0932	2.1514	2.1514	2.7518	2.7518	4.6984	4.2084	4.2084
C3	2.7343	1.5223		1.5256	2.5341	3.7217	2.1551	2.1551	1.0965	1.0965	2.1528	2.1528	3.4881	2.7945	2.7945
C4	4.1363	2.5287	1.5256		1.5247	4.9166	2.7713	2.7713	2.1555	2.1555	1.0967	1.0967	2.1758	2.1700	2.1700
C5	5.2635	3.8899	2.5341	1.5247		6.2258	4.1886	4.1886	2.7634	2.7634	2.1568	2.1568	1.0934	1.0939	1.0939
H6	1.3417	2.3894	3.7217	4.9166	6.2258		2.6399	2.6399	4.0002	4.0002	5.0480	5.0480	7.0804	6.4322	6.4322
H7	2.4203	1.0932	2.1551	2.7713	4.1886	2.6399		1.7740	3.0582	2.4959	2.5418	3.0948	4.8704	4.4021	4.7450
H8	2.4203	1.0932	2.1551	2.7713	4.1886	2.6399	1.7740		2.4959	3.0582	3.0948	2.5418	4.8704	4.7450	4.4021
H9	2.8910	2.1514	1.0965	2.1555	2.7634	4.0002	3.0582	2.4959		1.7604	3.0591	2.5030	3.7686	3.1207	2.5742
H10	2.8910	2.1514	1.0965	2.1555	2.7634	4.0002	2.4959	3.0582	1.7604		2.5030	3.0591	3.7686	2.5742	3.1207
H11	4.4388	2.7518	2.1528	1.0967	2.1568	5.0480	2.5418	3.0948	3.0591	2.5030		1.7571	2.4997	2.5155	3.0715
H12	4.4388	2.7518	2.1528	1.0967	2.1568	5.0480	3.0948	2.5418	2.5030	3.0591	1.7571		2.4997	3.0715	2.5155
H13	6.2156	4.6984	3.4881	2.1758	1.0934	7.0804	4.8704	4.8704	3.7686	3.7686	2.4997	2.4997		1.7686	1.7686
H14	5.3847	4.2084	2.7945	2.1700	1.0939	6.4322	4.4021	4.7450	3.1207	2.5742	2.5155	3.0715	1.7686		1.7678
H15	5.3847	4.2084	2.7945	2.1700	1.0939	6.4322	4.7450	4.4021	2.5742	3.1207	3.0715	2.5155	1.7686	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.313	S1	C2	H7	109.641
S1	C2	H8	109.641	C2	S1	H6	96.878
C2	C3	C4	112.127	C2	C3	H9	109.400
C2	C3	H10	109.400	C3	C2	H7	109.885
C3	C2	H8	109.885	C3	C4	C5	112.357
C3	C4	H11	109.272	C3	C4	H12	109.272
C4	C3	H9	109.492	C4	C3	H10	109.492
C4	C5	H13	111.345	C4	C5	H14	110.856
C4	C5	H15	110.856	C5	C4	H11	109.645
C5	C4	H12	109.645	H7	C2	H8	108.463
H9	C3	H10	106.782	H11	C4	H12	106.475
H13	C5	H14	107.913	H13	C5	H15	107.913
H14	C5	H15	107.814

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

using model chemistry: MP2=FULL/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=FULL/6-31G*

States and conformations

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