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	hartrees
Energy at 0K	-555.604366
Energy at 298.15K
HF Energy	-554.822672
Nuclear repulsion energy	223.299805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	2973	37.26
2	A'	3131	2920	34.72
3	A'	3105	2895	37.38
4	A'	3101	2892	15.47
5	A'	3094	2885	11.82
6	A'	2777	2590	21.78
7	A'	1571	1465	2.14
8	A'	1559	1454	1.33
9	A'	1550	1446	3.17
10	A'	1548	1444	0.12
11	A'	1474	1375	1.35
12	A'	1460	1362	5.73
13	A'	1394	1300	11.66
14	A'	1306	1218	24.16
15	A'	1173	1094	1.30
16	A'	1113	1038	0.37
17	A'	1075	1002	0.16
18	A'	963	898	2.93
19	A'	888	829	1.68
20	A'	783	731	2.02
21	A'	399	372	0.81
22	A'	331	309	0.72
23	A'	156	145	1.31
24	A"	3190	2975	50.65
25	A"	3183	2969	28.20
26	A"	3150	2938	18.20
27	A"	3129	2918	2.92
28	A"	1559	1454	5.02
29	A"	1373	1280	0.16
30	A"	1353	1262	1.08
31	A"	1279	1193	0.28
32	A"	1123	1048	1.20
33	A"	959	895	1.10
34	A"	817	762	0.02
35	A"	755	704	2.12
36	A"	257	239	0.03
37	A"	178	166	14.97
38	A"	114	106	1.96
39	A"	99	92	4.42

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.847	0.000
C2	-0.223	-0.986	0.000
C3	0.000	0.524	0.000
C4	-1.316	1.303	0.000
C5	-1.100	2.816	0.000
H6	0.900	-3.088	0.000
H7	-0.791	-1.277	0.884
H8	-0.791	-1.277	-0.884
H9	0.590	0.804	-0.878
H10	0.590	0.804	0.878
H11	-1.905	1.017	0.876
H12	-1.905	1.017	-0.876
H13	-2.050	3.351	0.000
H14	-0.538	3.129	0.882
H15	-0.538	3.129	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8298	2.7490	4.1539	5.2867	1.3351	2.4226	2.4226	2.9050	2.9050	4.4538	4.4538	6.2340	5.4089	5.4089
C2	1.8298		1.5264	2.5371	3.9019	2.3828	1.0902	1.0902	2.1528	2.1528	2.7584	2.7584	4.7062	4.2200	4.2200
C3	2.7490	1.5264		1.5294	2.5423	3.7221	2.1567	2.1567	1.0939	1.0939	2.1540	2.1540	3.4922	2.8021	2.8021
C4	4.1539	2.5371	1.5294		1.5278	4.9186	2.7781	2.7781	2.1567	2.1567	1.0942	1.0942	2.1751	2.1712	2.1712
C5	5.2867	3.9019	2.5423	1.5278		6.2332	4.1991	4.1991	2.7703	2.7703	2.1571	2.1571	1.0906	1.0916	1.0916
H6	1.3351	2.3828	3.7221	4.9186	6.2332		2.6299	2.6299	4.0014	4.0014	5.0479	5.0479	7.0823	6.4413	6.4413
H7	2.4226	1.0902	2.1567	2.7781	4.1991	2.6299		1.7679	3.0562	2.4973	2.5504	3.0989	4.8774	4.4133	4.7535
H8	2.4226	1.0902	2.1567	2.7781	4.1991	2.6299	1.7679		2.4973	3.0562	3.0989	2.5504	4.8774	4.7535	4.4133
H9	2.9050	2.1528	1.0939	2.1567	2.7703	4.0014	3.0562	2.4973		1.7556	3.0570	2.5037	3.7720	3.1263	2.5840
H10	2.9050	2.1528	1.0939	2.1567	2.7703	4.0014	2.4973	3.0562	1.7556		2.5037	3.0570	3.7720	2.5840	3.1263
H11	4.4538	2.7584	2.1540	1.0942	2.1571	5.0479	2.5504	3.0989	3.0570	2.5037		1.7528	2.4974	2.5157	3.0693
H12	4.4538	2.7584	2.1540	1.0942	2.1571	5.0479	3.0989	2.5504	2.5037	3.0570	1.7528		2.4974	3.0693	2.5157
H13	6.2340	4.7062	3.4922	2.1751	1.0906	7.0823	4.8774	4.8774	3.7720	3.7720	2.4974	2.4974		1.7648	1.7648
H14	5.4089	4.2200	2.8021	2.1712	1.0916	6.4413	4.4133	4.7535	3.1263	2.5840	2.5157	3.0693	1.7648		1.7639
H15	5.4089	4.2200	2.8021	2.1712	1.0916	6.4413	4.7535	4.4133	2.5840	3.1263	3.0693	2.5157	1.7648	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.659	S1	C2	H7	109.506
S1	C2	H8	109.506	C2	S1	H6	96.428
C2	C3	C4	112.248	C2	C3	H9	109.378
C2	C3	H10	109.378	C3	C2	H7	109.898
C3	C2	H8	109.898	C3	C4	C5	112.525
C3	C4	H11	109.245	C3	C4	H12	109.245
C4	C3	H9	109.475	C4	C3	H10	109.475
C4	C5	H13	111.251	C4	C5	H14	110.877
C4	C5	H15	110.877	C5	C4	H11	109.602
C5	C4	H12	109.602	H7	C2	H8	108.354
H9	C3	H10	106.731	H11	C4	H12	106.436
H13	C5	H14	107.947	H13	C5	H15	107.947
H14	C5	H15	107.801

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

using model chemistry: CCSD/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: CCSD/6-31G**

States and conformations

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