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	hartrees
Energy at 0K	-38.384903
Energy at 298.15K
HF Energy	-37.720989
Nuclear repulsion energy	101.979998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3009	39.20
2	A'	3086	2940	44.86
3	A'	3066	2921	35.07
4	A'	3061	2917	14.97
5	A'	3058	2914	21.77
6	A'	2709	2581	10.15
7	A'	1547	1474	6.37
8	A'	1534	1462	2.32
9	A'	1526	1454	1.51
10	A'	1523	1452	1.26
11	A'	1447	1379	3.56
12	A'	1428	1361	5.91
13	A'	1367	1302	16.25
14	A'	1279	1219	19.34
15	A'	1152	1098	1.97
16	A'	1098	1046	0.28
17	A'	1058	1008	0.16
18	A'	937	893	2.13
19	A'	863	822	1.91
20	A'	776	740	2.50
21	A'	393	375	0.94
22	A'	326	310	0.93
23	A'	153	146	1.51
24	A"	3160	3011	80.90
25	A"	3156	3007	5.49
26	A"	3128	2980	13.08
27	A"	3108	2961	2.43
28	A"	1537	1465	8.57
29	A"	1351	1287	0.33
30	A"	1329	1267	1.44
31	A"	1255	1196	0.36
32	A"	1099	1047	1.99
33	A"	941	897	1.28
34	A"	804	766	0.09
35	A"	741	706	2.95
36	A"	248	236	0.03
37	A"	169	161	19.43
38	A"	110	105	0.50
39	A"	88	84	6.47

Atom	x (Å)	y (Å)	z (Å)
S1	1.396	-1.850	0.000
C2	-0.233	-0.995	0.000
C3	0.000	0.522	0.000
C4	-1.322	1.308	0.000
C5	-1.095	2.830	0.000
H6	0.912	-3.112	0.000
H7	-0.799	-1.285	0.892
H8	-0.799	-1.285	-0.892
H9	0.588	0.799	-0.885
H10	0.588	0.799	0.885
H11	-1.910	1.024	0.883
H12	-1.910	1.024	-0.883
H13	-2.046	3.373	0.000
H14	-0.529	3.137	0.887
H15	-0.529	3.137	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8397	2.7523	4.1667	5.3012	1.3516	2.4355	2.4355	2.9076	2.9076	4.4691	4.4691	6.2552	5.4184	5.4184
C2	1.8397		1.5349	2.5477	3.9205	2.4066	1.0953	1.0953	2.1628	2.1628	2.7696	2.7696	4.7295	4.2363	4.2363
C3	2.7523	1.5349		1.5382	2.5541	3.7466	2.1678	2.1678	1.0982	1.0982	2.1637	2.1637	3.5093	2.8112	2.8112
C4	4.1667	2.5477	1.5382		1.5383	4.9524	2.7918	2.7918	2.1660	2.1660	1.0984	1.0984	2.1883	2.1818	2.1818
C5	5.3012	3.9205	2.5541	1.5383		6.2712	4.2205	4.2205	2.7817	2.7817	2.1690	2.1690	1.0954	1.0960	1.0960
H6	1.3516	2.4066	3.7466	4.9524	6.2712		2.6569	2.6569	4.0231	4.0231	5.0844	5.0844	7.1277	6.4737	6.4737
H7	2.4355	1.0953	2.1678	2.7918	4.2205	2.6569		1.7841	3.0701	2.5037	2.5628	3.1175	4.9041	4.4301	4.7739
H8	2.4355	1.0953	2.1678	2.7918	4.2205	2.6569	1.7841		2.5037	3.0701	3.1175	2.5628	4.9041	4.7739	4.4301
H9	2.9076	2.1628	1.0982	2.1660	2.7817	4.0231	3.0701	2.5037		1.7697	3.0692	2.5089	3.7878	3.1385	2.5907
H10	2.9076	2.1628	1.0982	2.1660	2.7817	4.0231	2.5037	3.0701	1.7697		2.5089	3.0692	3.7878	2.5907	3.1385
H11	4.4691	2.7696	2.1637	1.0984	2.1690	5.0844	2.5628	3.1175	3.0692	2.5089		1.7660	2.5132	2.5245	3.0830
H12	4.4691	2.7696	2.1637	1.0984	2.1690	5.0844	3.1175	2.5628	2.5089	3.0692	1.7660		2.5132	3.0830	2.5245
H13	6.2552	4.7295	3.5093	2.1883	1.0954	7.1277	4.9041	4.9041	3.7878	3.7878	2.5132	2.5132		1.7731	1.7731
H14	5.4184	4.2363	2.8112	2.1818	1.0960	6.4737	4.4301	4.7739	3.1385	2.5907	2.5245	3.0830	1.7731		1.7733
H15	5.4184	4.2363	2.8112	2.1818	1.0960	6.4737	4.7739	4.4301	2.5907	3.1385	3.0830	2.5245	1.7731	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.958	S1	C2	H7	109.528
S1	C2	H8	109.528	C2	S1	H6	96.701
C2	C3	C4	112.000	C2	C3	H9	109.325
C2	C3	H10	109.325	C3	C2	H7	109.880
C3	C2	H8	109.880	C3	C4	C5	112.241
C3	C4	H11	109.165	C3	C4	H12	109.165
C4	C3	H9	109.357	C4	C3	H10	109.357
C4	C5	H13	111.265	C4	C5	H14	110.711
C4	C5	H15	110.711	C5	C4	H11	109.563
C5	C4	H12	109.563	H7	C2	H8	109.054
H9	C3	H10	107.364	H11	C4	H12	107.003
H13	C5	H14	108.018	H13	C5	H15	108.018
H14	C5	H15	107.993

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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