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	hartrees
Energy at 0K	-555.600592
Energy at 298.15K
HF Energy	-554.822717
Nuclear repulsion energy	223.399212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3001	35.46
2	A'	3140	2944	34.10
3	A'	3114	2920	39.09
4	A'	3111	2917	13.66
5	A'	3104	2910	9.46
6	A'	2790	2616	20.37
7	A'	1574	1476	2.32
8	A'	1562	1465	1.41
9	A'	1554	1457	3.11
10	A'	1552	1455	0.05
11	A'	1478	1386	1.51
12	A'	1465	1373	5.60
13	A'	1399	1312	11.53
14	A'	1310	1228	22.85
15	A'	1176	1103	1.32
16	A'	1116	1046	0.36
17	A'	1078	1011	0.16
18	A'	966	905	3.05
19	A'	892	836	1.69
20	A'	789	740	1.68
21	A'	400	375	0.82
22	A'	332	312	0.68
23	A'	156	147	1.31
24	A"	3201	3001	54.42
25	A"	3196	2996	21.14
26	A"	3162	2965	18.15
27	A"	3142	2946	2.54
28	A"	1562	1464	5.14
29	A"	1376	1290	0.15
30	A"	1356	1271	1.09
31	A"	1282	1202	0.29
32	A"	1127	1056	1.19
33	A"	961	901	1.11
34	A"	819	768	0.02
35	A"	756	709	2.19
36	A"	257	241	0.03
37	A"	178	167	15.13
38	A"	113	106	1.93
39	A"	99	92	4.48

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.846	0.000
C2	-0.222	-0.986	0.000
C3	0.000	0.524	0.000
C4	-1.315	1.303	0.000
C5	-1.100	2.815	0.000
H6	0.900	-3.086	0.000
H7	-0.790	-1.277	0.883
H8	-0.790	-1.277	-0.883
H9	0.589	0.804	-0.877
H10	0.589	0.804	0.877
H11	-1.904	1.016	0.876
H12	-1.904	1.016	-0.876
H13	-2.050	3.349	0.000
H14	-0.539	3.128	0.882
H15	-0.539	3.128	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8280	2.7479	4.1524	5.2851	1.3341	2.4209	2.4209	2.9040	2.9040	4.4520	4.4520	6.2317	5.4074	5.4074
C2	1.8280		1.5260	2.5369	3.9013	2.3807	1.0897	1.0897	2.1520	2.1520	2.7581	2.7581	4.7051	4.2192	4.2192
C3	2.7479	1.5260		1.5289	2.5418	3.7202	2.1556	2.1556	1.0934	1.0934	2.1531	2.1531	3.4910	2.8015	2.8015
C4	4.1524	2.5369	1.5289		1.5273	4.9164	2.7773	2.7773	2.1557	2.1557	1.0936	1.0936	2.1741	2.1703	2.1703
C5	5.2851	3.9013	2.5418	1.5273		6.2308	4.1978	4.1978	2.7694	2.7694	2.1562	2.1562	1.0900	1.0910	1.0910
H6	1.3341	2.3807	3.7202	4.9164	6.2308		2.6281	2.6281	3.9996	3.9996	5.0456	5.0456	7.0792	6.4388	6.4388
H7	2.4209	1.0897	2.1556	2.7773	4.1978	2.6281		1.7669	3.0547	2.4962	2.5498	3.0979	4.8756	4.4120	4.7519
H8	2.4209	1.0897	2.1556	2.7773	4.1978	2.6281	1.7669		2.4962	3.0547	3.0979	2.5498	4.8756	4.7519	4.4120
H9	2.9040	2.1520	1.0934	2.1557	2.7694	3.9996	3.0547	2.4962		1.7546	3.0556	2.5026	3.7705	3.1252	2.5834
H10	2.9040	2.1520	1.0934	2.1557	2.7694	3.9996	2.4962	3.0547	1.7546		2.5026	3.0556	3.7705	2.5834	3.1252
H11	4.4520	2.7581	2.1531	1.0936	2.1562	5.0456	2.5498	3.0979	3.0556	2.5026		1.7518	2.4962	2.5146	3.0679
H12	4.4520	2.7581	2.1531	1.0936	2.1562	5.0456	3.0979	2.5498	2.5026	3.0556	1.7518		2.4962	3.0679	2.5146
H13	6.2317	4.7051	3.4910	2.1741	1.0900	7.0792	4.8756	4.8756	3.7705	3.7705	2.4962	2.4962		1.7639	1.7639
H14	5.4074	4.2192	2.8015	2.1703	1.0910	6.4388	4.4120	4.7519	3.1252	2.5834	2.5146	3.0679	1.7639		1.7631
H15	5.4074	4.2192	2.8015	2.1703	1.0910	6.4388	4.7519	4.4120	2.5834	3.1252	3.0679	2.5146	1.7639	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.697	S1	C2	H7	109.527
S1	C2	H8	109.527	C2	S1	H6	96.429
C2	C3	C4	112.286	C2	C3	H9	109.376
C2	C3	H10	109.376	C3	C2	H7	109.869
C3	C2	H8	109.869	C3	C4	C5	112.543
C3	C4	H11	109.241	C3	C4	H12	109.241
C4	C3	H9	109.464	C4	C3	H10	109.464
C4	C5	H13	111.242	C4	C5	H14	110.877
C4	C5	H15	110.877	C5	C4	H11	109.599
C5	C4	H12	109.599	H7	C2	H8	108.331
H9	C3	H10	106.717	H11	C4	H12	106.430
H13	C5	H14	107.949	H13	C5	H15	107.949
H14	C5	H15	107.805

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

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

States and conformations

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