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	hartrees
Energy at 0K	-555.611566
Energy at 298.15K
HF Energy	-554.824314
Nuclear repulsion energy	223.197025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	2965	40.14
2	A'	3121	2914	35.25
3	A'	3093	2888	41.74
4	A'	3090	2886	20.16
5	A'	3083	2879	14.48
6	A'	2771	2587	18.95
7	A'	1558	1455	3.97
8	A'	1545	1443	1.41
9	A'	1540	1438	2.67
10	A'	1536	1434	1.08
11	A'	1466	1369	2.41
12	A'	1455	1358	6.02
13	A'	1391	1299	14.53
14	A'	1304	1217	22.13
15	A'	1169	1091	1.38
16	A'	1111	1037	0.33
17	A'	1071	1000	0.02
18	A'	958	895	2.70
19	A'	884	825	1.97
20	A'	779	727	1.73
21	A'	399	372	0.84
22	A'	331	309	0.76
23	A'	155	145	1.36
24	A"	3179	2969	38.58
25	A"	3171	2961	38.29
26	A"	3139	2931	18.73
27	A"	3118	2911	2.75
28	A"	1545	1443	6.81
29	A"	1357	1268	0.34
30	A"	1339	1251	1.50
31	A"	1269	1185	0.30
32	A"	1113	1039	1.82
33	A"	955	892	1.02
34	A"	817	763	0.06
35	A"	755	705	1.60
36	A"	250	234	0.00
37	A"	115	107	3.39
38	A"	108	101	0.99
39	A"	62	58	15.35

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.848	0.000
C2	-0.224	-0.987	0.000
C3	0.000	0.524	0.000
C4	-1.316	1.305	0.000
C5	-1.098	2.818	0.000
H6	0.899	-3.090	0.000
H7	-0.792	-1.276	0.886
H8	-0.792	-1.276	-0.886
H9	0.589	0.804	-0.879
H10	0.589	0.804	0.879
H11	-1.904	1.019	0.878
H12	-1.904	1.019	-0.878
H13	-2.049	3.354	0.000
H14	-0.535	3.130	0.883
H15	-0.535	3.130	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8310	2.7501	4.1556	5.2887	1.3356	2.4244	2.4244	2.9078	2.9078	4.4556	4.4556	6.2368	5.4105	5.4105
C2	1.8310		1.5268	2.5378	3.9034	2.3842	1.0908	1.0908	2.1543	2.1543	2.7594	2.7594	4.7084	4.2213	4.2213
C3	2.7501	1.5268		1.5299	2.5433	3.7236	2.1561	2.1561	1.0947	1.0947	2.1545	2.1545	3.4939	2.8030	2.8030
C4	4.1556	2.5378	1.5299		1.5288	4.9207	2.7779	2.7779	2.1561	2.1561	1.0949	1.0949	2.1766	2.1723	2.1723
C5	5.2887	3.9034	2.5433	1.5288		6.2359	4.1994	4.1994	2.7697	2.7697	2.1581	2.1581	1.0913	1.0924	1.0924
H6	1.3356	2.3842	3.7236	4.9207	6.2359		2.6329	2.6329	4.0044	4.0044	5.0504	5.0504	7.0858	6.4434	6.4434
H7	2.4244	1.0908	2.1561	2.7779	4.1994	2.6329		1.7711	3.0572	2.4964	2.5500	3.1003	4.8784	4.4128	4.7540
H8	2.4244	1.0908	2.1561	2.7779	4.1994	2.6329	1.7711		2.4964	3.0572	3.1003	2.5500	4.8784	4.7540	4.4128
H9	2.9078	2.1543	1.0947	2.1561	2.7697	4.0044	3.0572	2.4964		1.7586	3.0574	2.5020	3.7719	3.1265	2.5826
H10	2.9078	2.1543	1.0947	2.1561	2.7697	4.0044	2.4964	3.0572	1.7586		2.5020	3.0574	3.7719	2.5826	3.1265
H11	4.4556	2.7594	2.1545	1.0949	2.1581	5.0504	2.5500	3.1003	3.0574	2.5020		1.7556	2.4990	2.5160	3.0708
H12	4.4556	2.7594	2.1545	1.0949	2.1581	5.0504	3.1003	2.5500	2.5020	3.0574	1.7556		2.4990	3.0708	2.5160
H13	6.2368	4.7084	3.4939	2.1766	1.0913	7.0858	4.8784	4.8784	3.7719	3.7719	2.4990	2.4990		1.7662	1.7662
H14	5.4105	4.2213	2.8030	2.1723	1.0924	6.4434	4.4128	4.7540	3.1265	2.5826	2.5160	3.0708	1.7662		1.7658
H15	5.4105	4.2213	2.8030	2.1723	1.0924	6.4434	4.7540	4.4128	2.5826	3.1265	3.0708	2.5160	1.7662	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.640	S1	C2	H7	109.525
S1	C2	H8	109.525	C2	S1	H6	96.432
C2	C3	C4	112.250	C2	C3	H9	109.426
C2	C3	H10	109.426	C3	C2	H7	109.793
C3	C2	H8	109.793	C3	C4	C5	112.509
C3	C4	H11	109.213	C3	C4	H12	109.213
C4	C3	H9	109.355	C4	C3	H10	109.355
C4	C5	H13	111.248	C4	C5	H14	110.848
C4	C5	H15	110.848	C5	C4	H11	109.572
C5	C4	H12	109.572	H7	C2	H8	108.546
H9	C3	H10	106.882	H11	C4	H12	106.585
H13	C5	H14	107.957	H13	C5	H15	107.957
H14	C5	H15	107.845

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

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

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/6-31+G**

States and conformations

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