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	hartrees
Energy at 0K	-555.115240
Energy at 298.15K
HF Energy	-554.703756
Nuclear repulsion energy	220.071537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	2969	43.17
2	A'	3154	2950	25.06
3	A'	3103	2902	35.18
4	A'	3097	2897	12.61
5	A'	3086	2886	25.83
6	A'	2573	2407	57.05
7	A'	1608	1503	6.90
8	A'	1593	1490	0.99
9	A'	1589	1486	2.61
10	A'	1580	1478	3.21
11	A'	1516	1417	3.12
12	A'	1479	1383	4.58
13	A'	1433	1340	15.29
14	A'	1350	1262	25.98
15	A'	1190	1113	3.46
16	A'	1123	1050	1.14
17	A'	1075	1006	0.89
18	A'	962	900	3.06
19	A'	856	800	4.73
20	A'	736	688	5.81
21	A'	406	380	1.29
22	A'	328	307	1.72
23	A'	157	147	2.20
24	A"	3217	3008	24.47
25	A"	3172	2967	59.98
26	A"	3145	2941	17.07
27	A"	3116	2914	5.83
28	A"	1593	1490	7.50
29	A"	1400	1309	0.08
30	A"	1385	1295	0.93
31	A"	1318	1233	0.25
32	A"	1145	1071	0.65
33	A"	988	924	1.60
34	A"	844	790	0.03
35	A"	777	727	4.08
36	A"	248	232	0.01
37	A"	167	156	22.15
38	A"	112	105	4.83
39	A"	95	89	5.71

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.913	0.000
C2	-0.272	-0.973	0.000
C3	0.000	0.535	0.000
C4	-1.305	1.357	0.000
C5	-1.047	2.876	0.000
H6	0.864	-3.183	0.000
H7	-0.832	-1.266	0.890
H8	-0.832	-1.266	-0.890
H9	0.597	0.800	-0.881
H10	0.597	0.800	0.881
H11	-1.903	1.087	0.880
H12	-1.903	1.087	-0.880
H13	-1.987	3.436	0.000
H14	-0.475	3.174	0.886
H15	-0.475	3.174	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9016	2.8106	4.2323	5.3693	1.3707	2.4715	2.4715	2.9579	2.9579	4.5342	4.5342	6.3212	5.4872	5.4872
C2	1.9016		1.5327	2.5495	3.9265	2.4845	1.0911	1.0911	2.1625	2.1625	2.7710	2.7710	4.7311	4.2459	4.2459
C3	2.8106	1.5327		1.5429	2.5645	3.8167	2.1738	2.1738	1.0969	1.0969	2.1683	2.1683	3.5165	2.8242	2.8242
C4	4.2323	2.5495	1.5429		1.5404	5.0319	2.8099	2.8099	2.1697	2.1697	1.0980	1.0980	2.1875	2.1849	2.1849
C5	5.3693	3.9265	2.5645	1.5404		6.3529	4.2414	4.2414	2.7912	2.7912	2.1703	2.1703	1.0946	1.0956	1.0956
H6	1.3707	2.4845	3.8167	5.0319	6.3529		2.7102	2.7102	4.0873	4.0873	5.1634	5.1634	7.2068	6.5564	6.5564
H7	2.4715	1.0911	2.1738	2.8099	4.2414	2.7102		1.7799	3.0731	2.5115	2.5846	3.1326	4.9224	4.4538	4.7948
H8	2.4715	1.0911	2.1738	2.8099	4.2414	2.7102	1.7799		2.5115	3.0731	3.1326	2.5846	4.9224	4.7948	4.4538
H9	2.9579	2.1625	1.0969	2.1697	2.7912	4.0873	3.0731	2.5115		1.7621	3.0721	2.5171	3.7957	3.1481	2.6055
H10	2.9579	2.1625	1.0969	2.1697	2.7912	4.0873	2.5115	3.0731	1.7621		2.5171	3.0721	3.7957	2.6055	3.1481
H11	4.5342	2.7710	2.1683	1.0980	2.1703	5.1634	2.5846	3.1326	3.0721	2.5171		1.7604	2.5102	2.5292	3.0848
H12	4.5342	2.7710	2.1683	1.0980	2.1703	5.1634	3.1326	2.5846	2.5171	3.0721	1.7604		2.5102	3.0848	2.5292
H13	6.3212	4.7311	3.5165	2.1875	1.0946	7.2068	4.9224	4.9224	3.7957	3.7957	2.5102	2.5102		1.7720	1.7720
H14	5.4872	4.2459	2.8242	2.1849	1.0956	6.5564	4.4538	4.7948	3.1481	2.6055	2.5292	3.0848	1.7720		1.7719
H15	5.4872	4.2459	2.8242	2.1849	1.0956	6.5564	4.7948	4.4538	2.6055	3.1481	3.0848	2.5292	1.7720	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.378	S1	C2	H7	108.281
S1	C2	H8	108.281	C2	S1	H6	97.470
C2	C3	C4	111.983	C2	C3	H9	109.529
C2	C3	H10	109.529	C3	C2	H7	110.763
C3	C2	H8	110.763	C3	C4	C5	112.555
C3	C4	H11	109.223	C3	C4	H12	109.223
C4	C3	H9	109.396	C4	C3	H10	109.396
C4	C5	H13	111.105	C4	C5	H14	110.839
C4	C5	H15	110.839	C5	C4	H11	109.545
C5	C4	H12	109.545	H7	C2	H8	109.304
H9	C3	H10	106.874	H11	C4	H12	106.570
H13	C5	H14	108.004	H13	C5	H15	108.004
H14	C5	H15	107.921

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

using model chemistry: CID/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: CID/6-31G

States and conformations

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