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	hartrees
Energy at 0K	-555.648376
Energy at 298.15K
HF Energy	-554.892935
Nuclear repulsion energy	225.047358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2977	36.36
2	A'	3175	2933	29.08
3	A'	3144	2905	41.84
4	A'	3141	2903	13.15
5	A'	3134	2896	8.06
6	A'	2836	2621	2.98
7	A'	1588	1467	7.32
8	A'	1576	1456	1.99
9	A'	1567	1448	2.26
10	A'	1566	1447	0.32
11	A'	1492	1379	2.67
12	A'	1481	1369	3.10
13	A'	1413	1306	6.77
14	A'	1324	1224	18.67
15	A'	1197	1106	1.52
16	A'	1129	1043	0.29
17	A'	1092	1009	0.04
18	A'	980	905	1.88
19	A'	903	835	1.18
20	A'	806	745	2.82
21	A'	408	377	0.65
22	A'	339	313	0.65
23	A'	160	148	1.17
24	A"	3232	2986	24.64
25	A"	3216	2972	42.62
26	A"	3187	2945	13.33
27	A"	3165	2924	1.47
28	A"	1575	1455	7.21
29	A"	1399	1293	0.24
30	A"	1374	1269	0.63
31	A"	1294	1196	0.34
32	A"	1136	1050	0.95
33	A"	972	898	1.10
34	A"	828	765	0.02
35	A"	769	710	2.68
36	A"	259	239	0.04
37	A"	200	185	12.98
38	A"	117	108	1.31
39	A"	100	92	3.10

Atom	x (Å)	y (Å)	z (Å)
S1	1.385	-1.824	0.000
C2	-0.218	-0.983	0.000
C3	0.000	0.518	0.000
C4	-1.312	1.287	0.000
C5	-1.101	2.791	0.000
H6	0.932	-3.070	0.000
H7	-0.776	-1.279	0.878
H8	-0.776	-1.279	-0.878
H9	0.585	0.797	-0.871
H10	0.585	0.797	0.871
H11	-1.895	1.001	0.870
H12	-1.895	1.001	-0.870
H13	-2.045	3.321	0.000
H14	-0.544	3.105	0.875
H15	-0.544	3.105	-0.875

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8097	2.7206	4.1165	5.2416	1.3265	2.3950	2.3950	2.8751	2.8751	4.4152	4.4152	6.1831	5.3646	5.3646
C2	1.8097		1.5174	2.5200	3.8766	2.3828	1.0816	1.0816	2.1387	2.1387	2.7400	2.7400	4.6763	4.1941	4.1941
C3	2.7206	1.5174		1.5203	2.5256	3.7076	2.1457	2.1457	1.0859	1.0859	2.1406	2.1406	3.4696	2.7847	2.7847
C4	4.1165	2.5200	1.5203		1.5190	4.9010	2.7647	2.7647	2.1439	2.1439	1.0860	1.0860	2.1624	2.1591	2.1591
C5	5.2416	3.8766	2.5256	1.5190		6.2041	4.1769	4.1769	2.7528	2.7528	2.1433	2.1433	1.0826	1.0838	1.0838
H6	1.3265	2.3828	3.7076	4.9010	6.2041		2.6260	2.6260	3.9794	3.9794	5.0325	5.0325	7.0508	6.4096	6.4096
H7	2.3950	1.0816	2.1457	2.7647	4.1769	2.6260		1.7564	3.0371	2.4825	2.5402	3.0836	4.8525	4.3907	4.7279
H8	2.3950	1.0816	2.1457	2.7647	4.1769	2.6260	1.7564		2.4825	3.0371	3.0836	2.5402	4.8525	4.7279	4.3907
H9	2.8751	2.1387	1.0859	2.1439	2.7528	3.9794	3.0371	2.4825		1.7428	3.0374	2.4887	3.7479	3.1070	2.5696
H10	2.8751	2.1387	1.0859	2.1439	2.7528	3.9794	2.4825	3.0371	1.7428		2.4887	3.0374	3.7479	2.5696	3.1070
H11	4.4152	2.7400	2.1406	1.0860	2.1433	5.0325	2.5402	3.0836	3.0374	2.4887		1.7398	2.4826	2.5010	3.0497
H12	4.4152	2.7400	2.1406	1.0860	2.1433	5.0325	3.0836	2.5402	2.4887	3.0374	1.7398		2.4826	3.0497	2.5010
H13	6.1831	4.6763	3.4696	2.1624	1.0826	7.0508	4.8525	4.8525	3.7479	3.7479	2.4826	2.4826		1.7508	1.7508
H14	5.3646	4.1941	2.7847	2.1591	1.0838	6.4096	4.3907	4.7279	3.1070	2.5696	2.5010	3.0497	1.7508		1.7504
H15	5.3646	4.1941	2.7847	2.1591	1.0838	6.4096	4.7279	4.3907	2.5696	3.1070	3.0497	2.5010	1.7508	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.394	S1	C2	H7	109.258
S1	C2	H8	109.258	C2	S1	H6	97.698
C2	C3	C4	112.110	C2	C3	H9	109.357
C2	C3	H10	109.357	C3	C2	H7	110.168
C3	C2	H8	110.168	C3	C4	C5	112.395
C3	C4	H11	109.303	C3	C4	H12	109.303
C4	C3	H9	109.568	C4	C3	H10	109.568
C4	C5	H13	111.332	C4	C5	H14	110.994
C4	C5	H15	110.994	C5	C4	H11	109.601
C5	C4	H12	109.601	H7	C2	H8	108.574
H9	C3	H10	106.732	H11	C4	H12	106.461
H13	C5	H14	107.830	H13	C5	H15	107.830
H14	C5	H15	107.703

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

using model chemistry: CID/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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