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	hartrees
Energy at 0K	-552.490743
Energy at 298.15K
HF Energy	-551.983409
Nuclear repulsion energy	218.535785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3096	3030
2	A'	3072	3007
3	A'	3033	2968
4	A'	3025	2960
5	A'	3020	2956
6	A'	2383	2333
7	A'	1583	1549
8	A'	1572	1539
9	A'	1563	1530
10	A'	1548	1515
11	A'	1474	1443
12	A'	1417	1387
13	A'	1379	1350
14	A'	1293	1266
15	A'	1142	1118
16	A'	1043	1021
17	A'	1000	979
18	A'	914	895
19	A'	812	795
20	A'	687	672
21	A'	392	383
22	A'	313	306
23	A'	151	148
24	A"	3136	3069
25	A"	3097	3032
26	A"	3077	3012
27	A"	3052	2987
28	A"	1579	1546
29	A"	1379	1349
30	A"	1359	1330
31	A"	1279	1252
32	A"	1110	1086
33	A"	955	935
34	A"	812	795
35	A"	754	738
36	A"	250	245
37	A"	169	166
38	A"	115	112
39	A"	99	97

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.923	0.000
C2	-0.289	-0.978	0.000
C3	0.000	0.539	0.000
C4	-1.320	1.362	0.000
C5	-1.042	2.894	0.000
H6	0.858	-3.197	0.000
H7	-0.845	-1.268	0.899
H8	-0.845	-1.268	-0.899
H9	0.594	0.801	-0.890
H10	0.594	0.801	0.890
H11	-1.913	1.093	0.889
H12	-1.913	1.093	-0.889
H13	-1.983	3.463	0.000
H14	-0.464	3.175	0.892
H15	-0.464	3.175	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9290	2.8292	4.2612	5.3973	1.3818	2.4992	2.4992	2.9747	2.9747	4.5628	4.5628	6.3564	5.4988	5.4988
C2	1.9290		1.5447	2.5579	3.9443	2.4980	1.0958	1.0958	2.1757	2.1757	2.7784	2.7784	4.7531	4.2516	4.2516
C3	2.8292	1.5447		1.5560	2.5746	3.8340	2.1878	2.1878	1.1010	1.1010	2.1811	2.1811	3.5324	2.8211	2.8211
C4	4.2612	2.5579	1.5560		1.5561	5.0536	2.8197	2.8197	2.1843	2.1843	1.1018	1.1018	2.2023	2.1944	2.1944
C5	5.3973	3.9443	2.5746	1.5561		6.3805	4.2616	4.2616	2.8015	2.8015	2.1886	2.1886	1.0994	1.0999	1.0999
H6	1.3818	2.4980	3.8340	5.0536	6.3805		2.7263	2.7263	4.1042	4.1042	5.1846	5.1846	7.2407	6.5690	6.5690
H7	2.4992	1.0958	2.1878	2.8197	4.2616	2.7263		1.7972	3.0895	2.5193	2.5912	3.1478	4.9476	4.4591	4.8052
H8	2.4992	1.0958	2.1878	2.8197	4.2616	2.7263	1.7972		2.5193	3.0895	3.1478	2.5912	4.9476	4.8052	4.4591
H9	2.9747	2.1757	1.1010	2.1843	2.8015	4.1042	3.0895	2.5193		1.7795	3.0876	2.5240	3.8101	3.1515	2.5994
H10	2.9747	2.1757	1.1010	2.1843	2.8015	4.1042	2.5193	3.0895	1.7795		2.5240	3.0876	3.8101	2.5994	3.1515
H11	4.5628	2.7784	2.1811	1.1018	2.1886	5.1846	2.5912	3.1478	3.0876	2.5240		1.7775	2.5318	2.5370	3.0996
H12	4.5628	2.7784	2.1811	1.1018	2.1886	5.1846	3.1478	2.5912	2.5240	3.0876	1.7775		2.5318	3.0996	2.5370
H13	6.3564	4.7531	3.5324	2.2023	1.0994	7.2407	4.9476	4.9476	3.8101	3.8101	2.5318	2.5318		1.7849	1.7849
H14	5.4988	4.2516	2.8211	2.1944	1.0999	6.5690	4.4591	4.8052	3.1515	2.5994	2.5370	3.0996	1.7849		1.7842
H15	5.4988	4.2516	2.8211	2.1944	1.0999	6.5690	4.8052	4.4591	2.5994	3.1515	3.0996	2.5370	1.7849	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.566	S1	C2	H7	108.253
S1	C2	H8	108.253	C2	S1	H6	96.569
C2	C3	C4	111.171	C2	C3	H9	109.499
C2	C3	H10	109.499	C3	C2	H7	110.755
C3	C2	H8	110.755	C3	C4	C5	111.642
C3	C4	H11	109.107	C3	C4	H12	109.107
C4	C3	H9	109.394	C4	C3	H10	109.394
C4	C5	H13	110.887	C4	C5	H14	110.239
C4	C5	H15	110.239	C5	C4	H11	109.677
C5	C4	H12	109.677	H7	C2	H8	110.173
H9	C3	H10	107.819	H11	C4	H12	107.536
H13	C5	H14	108.504	H13	C5	H15	108.504
H14	C5	H15	108.401

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

using model chemistry: MP4=FULL/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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: MP4=FULL/3-21G

States and conformations

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