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	hartrees
Energy at 0K	-553.577738
Energy at 298.15K
HF Energy	-553.577738
Nuclear repulsion energy	222.815576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3019	26.39
2	A'	3087	2964	31.52
3	A'	3070	2948	18.90
4	A'	3064	2943	15.69
5	A'	3059	2938	6.01
6	A'	2726	2618	15.92
7	A'	1567	1505	10.19
8	A'	1552	1491	6.21
9	A'	1543	1482	0.57
10	A'	1533	1472	3.94
11	A'	1460	1402	7.36
12	A'	1406	1351	3.82
13	A'	1374	1319	11.91
14	A'	1302	1250	15.93
15	A'	1158	1112	6.98
16	A'	1081	1038	1.71
17	A'	1043	1002	1.89
18	A'	952	915	4.06
19	A'	868	834	1.18
20	A'	762	732	3.02
21	A'	401	385	0.95
22	A'	329	316	0.94
23	A'	159	152	1.56
24	A"	3150	3025	45.77
25	A"	3141	3017	12.59
26	A"	3115	2992	3.00
27	A"	3092	2969	1.20
28	A"	1563	1501	11.22
29	A"	1376	1322	0.14
30	A"	1354	1301	0.66
31	A"	1267	1217	1.23
32	A"	1121	1077	0.47
33	A"	961	923	3.58
34	A"	820	787	0.01
35	A"	763	732	8.59
36	A"	252	242	0.02
37	A"	188	181	20.94
38	A"	116	111	3.03
39	A"	101	97	3.67

Atom	x (Å)	y (Å)	z (Å)
S1	1.405	-1.832	0.000
C2	-0.223	-0.994	0.000
C3	0.000	0.526	0.000
C4	-1.334	1.290	0.000
C5	-1.112	2.809	0.000
H6	0.936	-3.094	0.000
H7	-0.788	-1.284	0.892
H8	-0.788	-1.284	-0.892
H9	0.584	0.808	-0.887
H10	0.584	0.808	0.887
H11	-1.917	1.000	0.885
H12	-1.917	1.000	-0.885
H13	-2.067	3.347	0.000
H14	-0.546	3.115	0.888
H15	-0.546	3.115	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8309	2.7448	4.1527	5.2802	1.3461	2.4299	2.4299	2.9039	2.9039	4.4537	4.4537	6.2355	5.3914	5.3914
C2	1.8309		1.5357	2.5392	3.9058	2.3986	1.0954	1.0954	2.1643	2.1643	2.7616	2.7616	4.7166	4.2159	4.2159
C3	2.7448	1.5357		1.5368	2.5401	3.7387	2.1662	2.1662	1.0985	1.0985	2.1637	2.1637	3.4977	2.7911	2.7911
C4	4.1527	2.5392	1.5368		1.5359	4.9361	2.7780	2.7780	2.1666	2.1666	1.0989	1.0989	2.1845	2.1774	2.1774
C5	5.2802	3.9058	2.5401	1.5359		6.2486	4.2021	4.2021	2.7690	2.7690	2.1692	2.1692	1.0959	1.0967	1.0967
H6	1.3461	2.3986	3.7387	4.9361	6.2486		2.6539	2.6539	4.0172	4.0172	5.0674	5.0674	7.1068	6.4447	6.4447
H7	2.4299	1.0954	2.1662	2.7780	4.2021	2.6539		1.7850	3.0699	2.5018	2.5475	3.1064	4.8869	4.4055	4.7517
H8	2.4299	1.0954	2.1662	2.7780	4.2021	2.6539	1.7850		2.5018	3.0699	3.1064	2.5475	4.8869	4.7517	4.4055
H9	2.9039	2.1643	1.0985	2.1666	2.7690	4.0172	3.0699	2.5018		1.7732	3.0705	2.5078	3.7762	3.1218	2.5683
H10	2.9039	2.1643	1.0985	2.1666	2.7690	4.0172	2.5018	3.0699	1.7732		2.5078	3.0705	3.7762	2.5683	3.1218
H11	4.4537	2.7616	2.1637	1.0989	2.1692	5.0674	2.5475	3.1064	3.0705	2.5078		1.7704	2.5134	2.5204	3.0817
H12	4.4537	2.7616	2.1637	1.0989	2.1692	5.0674	3.1064	2.5475	2.5078	3.0705	1.7704		2.5134	3.0817	2.5204
H13	6.2355	4.7166	3.4977	2.1845	1.0959	7.1068	4.8869	4.8869	3.7762	3.7762	2.5134	2.5134		1.7768	1.7768
H14	5.3914	4.2159	2.7911	2.1774	1.0967	6.4447	4.4055	4.7517	3.1218	2.5683	2.5204	3.0817	1.7768		1.7762
H15	5.3914	4.2159	2.7911	2.1774	1.0967	6.4447	4.7517	4.4055	2.5683	3.1218	3.0817	2.5204	1.7768	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.915	S1	C2	H7	109.704
S1	C2	H8	109.704	C2	S1	H6	96.862
C2	C3	C4	111.460	C2	C3	H9	109.367
C2	C3	H10	109.367	C3	C2	H7	109.692
C3	C2	H8	109.692	C3	C4	C5	111.516
C3	C4	H11	109.228	C3	C4	H12	109.228
C4	C3	H9	109.471	C4	C3	H10	109.471
C4	C5	H13	111.108	C4	C5	H14	110.488
C4	C5	H15	110.488	C5	C4	H11	109.721
C5	C4	H12	109.721	H7	C2	H8	109.122
H9	C3	H10	107.624	H11	C4	H12	107.330
H13	C5	H14	108.257	H13	C5	H15	108.257
H14	C5	H15	108.147

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

using model chemistry: PBE1PBE/3-21G

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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Number	Element	Mulliken
1	S	-0.073
2	C	-0.601
3	C	-0.442
4	C	-0.439
5	C	-0.626
6	H	0.136
7	H	0.246
8	H	0.246
9	H	0.234
10	H	0.234
11	H	0.218
12	H	0.218
13	H	0.216
14	H	0.216
15	H	0.216

	x	y	z	Total
	-1.844	0.182	0.000	1.853
CHELPG
AIM
ESP

	x	y	z
x	8.363	-1.355	0.000
y	-1.355	9.858	0.000
z	0.000	0.000	6.609

<r²>	262.341
(<r²>)^1/2	16.197

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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