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	hartrees
Energy at 0K	-555.819428
Energy at 298.15K
HF Energy	-554.872404
Nuclear repulsion energy	223.819973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3007	29.85
2	A'	3103	2943	33.89
3	A'	3079	2920	47.18
4	A'	3077	2918	11.08
5	A'	3071	2913	0.88
6	A'	2801	2657	6.99
7	A'	1529	1451	5.36
8	A'	1517	1439	1.92
9	A'	1508	1430	1.59
10	A'	1506	1429	0.67
11	A'	1430	1357	3.35
12	A'	1421	1348	6.03
13	A'	1364	1294	17.46
14	A'	1284	1218	18.97
15	A'	1160	1100	1.73
16	A'	1112	1055	0.35
17	A'	1070	1015	0.16
18	A'	952	903	3.14
19	A'	880	834	1.39
20	A'	790	749	1.78
21	A'	395	375	0.71
22	A'	330	313	0.57
23	A'	153	145	1.17
24	A"	3169	3006	55.34
25	A"	3166	3003	7.44
26	A"	3133	2972	14.68
27	A"	3114	2953	0.82
28	A"	1519	1441	7.78
29	A"	1347	1278	0.17
30	A"	1330	1262	1.78
31	A"	1254	1190	0.93
32	A"	1111	1054	3.53
33	A"	948	899	2.22
34	A"	816	774	0.34
35	A"	762	723	2.97
36	A"	253	240	0.03
37	A"	159	151	15.84
38	A"	109	104	0.59
39	A"	90	85	7.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.840	0.000
C2	-0.230	-0.989	0.000
C3	0.000	0.516	0.000
C4	-1.309	1.303	0.000
C5	-1.079	2.812	0.000
H6	0.894	-3.083	0.000
H7	-0.798	-1.273	0.890
H8	-0.798	-1.273	-0.890
H9	0.590	0.795	-0.881
H10	0.590	0.795	0.881
H11	-1.899	1.019	0.880
H12	-1.899	1.019	-0.880
H13	-2.026	3.359	0.000
H14	-0.512	3.116	0.884
H15	-0.512	3.116	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8210	2.7306	4.1357	5.2615	1.3351	2.4195	2.4195	2.8886	2.8886	4.4380	4.4380	6.2149	5.3782	5.3782
C2	1.8210		1.5234	2.5330	3.8947	2.3767	1.0928	1.0928	2.1527	2.1527	2.7552	2.7552	4.7043	4.2094	4.2094
C3	2.7306	1.5234		1.5268	2.5362	3.7092	2.1522	2.1522	1.0966	1.0966	2.1520	2.1520	3.4904	2.7935	2.7935
C4	4.1357	2.5330	1.5268		1.5265	4.9081	2.7729	2.7729	2.1540	2.1540	1.0965	1.0965	2.1777	2.1697	2.1697
C5	5.2615	3.8947	2.5362	1.5265		6.2165	4.1904	4.1904	2.7621	2.7621	2.1584	2.1584	1.0933	1.0941	1.0941
H6	1.3351	2.3767	3.7092	4.9081	6.2165		2.6323	2.6323	3.9890	3.9890	5.0401	5.0401	7.0730	6.4184	6.4184
H7	2.4195	1.0928	2.1522	2.7729	4.1904	2.6323		1.7796	3.0564	2.4908	2.5433	3.0984	4.8743	4.3991	4.7434
H8	2.4195	1.0928	2.1522	2.7729	4.1904	2.6323	1.7796		2.4908	3.0564	3.0984	2.5433	4.8743	4.7434	4.3991
H9	2.8886	2.1527	1.0966	2.1540	2.7621	3.9890	3.0564	2.4908		1.7629	3.0569	2.4985	3.7671	3.1178	2.5695
H10	2.8886	2.1527	1.0966	2.1540	2.7621	3.9890	2.4908	3.0564	1.7629		2.4985	3.0569	3.7671	2.5695	3.1178
H11	4.4380	2.7552	2.1520	1.0965	2.1584	5.0401	2.5433	3.0984	3.0569	2.4985		1.7598	2.5029	2.5142	3.0715
H12	4.4380	2.7552	2.1520	1.0965	2.1584	5.0401	3.0984	2.5433	2.4985	3.0569	1.7598		2.5029	3.0715	2.5142
H13	6.2149	4.7043	3.4904	2.1777	1.0933	7.0730	4.8743	4.8743	3.7671	3.7671	2.5029	2.5029		1.7700	1.7700
H14	5.3782	4.2094	2.7935	2.1697	1.0941	6.4184	4.3991	4.7434	3.1178	2.5695	2.5142	3.0715	1.7700		1.7690
H15	5.3782	4.2094	2.7935	2.1697	1.0941	6.4184	4.7434	4.3991	2.5695	3.1178	3.0715	2.5142	1.7700	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.145	S1	C2	H7	109.731
S1	C2	H8	109.731	C2	S1	H6	96.498
C2	C3	C4	112.291	C2	C3	H9	109.419
C2	C3	H10	109.419	C3	C2	H7	109.600
C3	C2	H8	109.600	C3	C4	C5	112.334
C3	C4	H11	109.143	C3	C4	H12	109.143
C4	C3	H9	109.290	C4	C3	H10	109.290
C4	C5	H13	111.381	C4	C5	H14	110.691
C4	C5	H15	110.691	C5	C4	H11	109.660
C5	C4	H12	109.660	H7	C2	H8	109.020
H9	C3	H10	106.989	H11	C4	H12	106.739
H13	C5	H14	108.032	H13	C5	H15	108.032
H14	C5	H15	107.884

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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

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