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	hartrees
Energy at 0K	-555.543105
Energy at 298.15K
HF Energy	-554.824360
Nuclear repulsion energy	223.781413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3019	31.76
2	A'	3135	2949	33.82
3	A'	3113	2928	38.54
4	A'	3110	2925	26.54
5	A'	3103	2919	3.50
6	A'	2819	2652	12.26
7	A'	1553	1461	5.58
8	A'	1542	1450	2.14
9	A'	1534	1443	1.38
10	A'	1530	1439	1.85
11	A'	1457	1370	3.10
12	A'	1440	1355	6.21
13	A'	1382	1300	16.22
14	A'	1297	1220	19.45
15	A'	1169	1099	1.71
16	A'	1116	1049	0.35
17	A'	1075	1011	0.11
18	A'	957	900	2.85
19	A'	882	830	2.04
20	A'	787	740	1.55
21	A'	399	375	0.94
22	A'	332	312	0.84
23	A'	155	146	1.46
24	A"	3207	3017	55.39
25	A"	3203	3012	4.44
26	A"	3169	2981	18.78
27	A"	3149	2962	1.55
28	A"	1544	1452	8.17
29	A"	1354	1274	0.40
30	A"	1336	1257	1.63
31	A"	1266	1191	0.42
32	A"	1112	1046	2.04
33	A"	955	898	1.23
34	A"	819	770	0.06
35	A"	759	714	2.07
36	A"	255	240	0.01
37	A"	113	106	3.01
38	A"	109	102	0.57
39	A"	51	48	18.51

Atom	x (Å)	y (Å)	z (Å)
S1	1.385	-1.842	0.000
C2	-0.226	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.311	1.301	0.000
C5	-1.090	2.811	0.000
H6	0.898	-3.082	0.000
H7	-0.794	-1.272	0.886
H8	-0.794	-1.272	-0.886
H9	0.588	0.800	-0.879
H10	0.588	0.800	0.879
H11	-1.899	1.017	0.877
H12	-1.899	1.017	-0.877
H13	-2.037	3.350	0.000
H14	-0.527	3.119	0.882
H15	-0.527	3.119	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8251	2.7389	4.1417	5.2703	1.3324	2.4203	2.4203	2.8967	2.8967	4.4418	4.4418	6.2189	5.3896	5.3896
C2	1.8251		1.5228	2.5312	3.8931	2.3794	1.0903	1.0903	2.1502	2.1502	2.7526	2.7526	4.6987	4.2089	4.2089
C3	2.7389	1.5228		1.5262	2.5363	3.7132	2.1510	2.1510	1.0938	1.0938	2.1500	2.1500	3.4867	2.7942	2.7942
C4	4.1417	2.5312	1.5262		1.5255	4.9092	2.7703	2.7703	2.1518	2.1518	1.0937	1.0937	2.1737	2.1674	2.1674
C5	5.2703	3.8931	2.5363	1.5255		6.2194	4.1880	4.1880	2.7621	2.7621	2.1548	2.1548	1.0901	1.0908	1.0908
H6	1.3324	2.3794	3.7132	4.9092	6.2194		2.6316	2.6316	3.9929	3.9929	5.0396	5.0396	7.0708	6.4239	6.4239
H7	2.4203	1.0903	2.1510	2.7703	4.1880	2.6316		1.7717	3.0522	2.4901	2.5415	3.0933	4.8678	4.3990	4.7409
H8	2.4203	1.0903	2.1510	2.7703	4.1880	2.6316	1.7717		2.4901	3.0522	3.0933	2.5415	4.8678	4.7409	4.3990
H9	2.8967	2.1502	1.0938	2.1518	2.7621	3.9929	3.0522	2.4901		1.7582	3.0522	2.4961	3.7637	3.1177	2.5728
H10	2.8967	2.1502	1.0938	2.1518	2.7621	3.9929	2.4901	3.0522	1.7582		2.4961	3.0522	3.7637	2.5728	3.1177
H11	4.4418	2.7526	2.1500	1.0937	2.1548	5.0396	2.5415	3.0933	3.0522	2.4961		1.7547	2.4970	2.5107	3.0657
H12	4.4418	2.7526	2.1500	1.0937	2.1548	5.0396	3.0933	2.5415	2.4961	3.0522	1.7547		2.4970	3.0657	2.5107
H13	6.2189	4.6987	3.4867	2.1737	1.0901	7.0708	4.8678	4.8678	3.7637	3.7637	2.4970	2.4970		1.7641	1.7641
H14	5.3896	4.2089	2.7942	2.1674	1.0908	6.4239	4.3990	4.7409	3.1177	2.5728	2.5107	3.0657	1.7641		1.7637
H15	5.3896	4.2089	2.7942	2.1674	1.0908	6.4239	4.7409	4.3990	2.5728	3.1177	3.0657	2.5107	1.7641	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.457	S1	C2	H7	109.646
S1	C2	H8	109.646	C2	S1	H6	96.561
C2	C3	C4	112.233	C2	C3	H9	109.426
C2	C3	H10	109.426	C3	C2	H7	109.698
C3	C2	H8	109.698	C3	C4	C5	112.425
C3	C4	H11	109.178	C3	C4	H12	109.178
C4	C3	H9	109.319	C4	C3	H10	109.319
C4	C5	H13	111.327	C4	C5	H14	110.773
C4	C5	H15	110.773	C5	C4	H11	109.608
C5	C4	H12	109.608	H7	C2	H8	108.680
H9	C3	H10	106.977	H11	C4	H12	106.677
H13	C5	H14	107.977	H13	C5	H15	107.977
H14	C5	H15	107.879

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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