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	hartrees
Energy at 0K	-555.569601
Energy at 298.15K
HF Energy	-554.803820
Nuclear repulsion energy	222.763022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3125	3125
2	A'	3069	3069
3	A'	3046	3046
4	A'	3040	3040
5	A'	3031	3031
6	A'	2695	2695
7	A'	1556	1556
8	A'	1543	1543
9	A'	1536	1536
10	A'	1533	1533
11	A'	1459	1459
12	A'	1441	1441
13	A'	1377	1377
14	A'	1291	1291
15	A'	1161	1161
16	A'	1104	1104
17	A'	1065	1065
18	A'	950	950
19	A'	873	873
20	A'	772	772
21	A'	398	398
22	A'	329	329
23	A'	155	155
24	A"	3125	3125
25	A"	3121	3121
26	A"	3085	3085
27	A"	3064	3064
28	A"	1544	1544
29	A"	1358	1358
30	A"	1339	1339
31	A"	1267	1267
32	A"	1113	1113
33	A"	953	953
34	A"	813	813
35	A"	751	751
36	A"	255	255
37	A"	180	180
38	A"	114	114
39	A"	99	99

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.847	0.000
C2	-0.226	-0.988	0.000
C3	0.000	0.523	0.000
C4	-1.317	1.304	0.000
C5	-1.098	2.819	0.000
H6	0.902	-3.104	0.000
H7	-0.797	-1.282	0.890
H8	-0.797	-1.282	-0.890
H9	0.594	0.804	-0.883
H10	0.594	0.804	0.883
H11	-1.911	1.017	0.882
H12	-1.911	1.017	-0.882
H13	-2.053	3.360	0.000
H14	-0.532	3.132	0.888
H15	-0.532	3.132	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8331	2.7493	4.1561	5.2890	1.3495	2.4306	2.4306	2.9065	2.9065	4.4599	4.4599	6.2444	5.4115	5.4115
C2	1.8331		1.5280	2.5382	3.9050	2.3977	1.0974	1.0974	2.1599	2.1599	2.7626	2.7626	4.7164	4.2256	4.2256
C3	2.7493	1.5280		1.5310	2.5445	3.7374	2.1646	2.1646	1.1011	1.1011	2.1613	2.1613	3.5021	2.8066	2.8066
C4	4.1561	2.5382	1.5310		1.5301	4.9347	2.7838	2.7838	2.1638	2.1638	1.1015	1.1015	2.1840	2.1786	2.1786
C5	5.2890	3.9050	2.5445	1.5301		6.2508	4.2066	4.2066	2.7752	2.7752	2.1647	2.1647	1.0980	1.0988	1.0988
H6	1.3495	2.3977	3.7374	4.9347	6.2508		2.6452	2.6452	4.0184	4.0184	5.0658	5.0658	7.1074	6.4598	6.4598
H7	2.4306	1.0974	2.1646	2.7838	4.2066	2.6452		1.7802	3.0712	2.5073	2.5538	3.1084	4.8907	4.4219	4.7659
H8	2.4306	1.0974	2.1646	2.7838	4.2066	2.6452	1.7802		2.5073	3.0712	3.1084	2.5538	4.8907	4.7659	4.4219
H9	2.9065	2.1599	1.1011	2.1638	2.7752	4.0184	3.0712	2.5073		1.7669	3.0717	2.5136	3.7845	3.1342	2.5858
H10	2.9065	2.1599	1.1011	2.1638	2.7752	4.0184	2.5073	3.0712	1.7669		2.5136	3.0717	3.7845	2.5858	3.1342
H11	4.4599	2.7626	2.1613	1.1015	2.1647	5.0658	2.5538	3.1084	3.0717	2.5136		1.7642	2.5084	2.5255	3.0838
H12	4.4599	2.7626	2.1613	1.1015	2.1647	5.0658	3.1084	2.5538	2.5136	3.0717	1.7642		2.5084	3.0838	2.5255
H13	6.2444	4.7164	3.5021	2.1840	1.0980	7.1074	4.8907	4.8907	3.7845	3.7845	2.5084	2.5084		1.7763	1.7763
H14	5.4115	4.2256	2.8066	2.1786	1.0988	6.4598	4.4219	4.7659	3.1342	2.5858	2.5255	3.0838	1.7763		1.7753
H15	5.4115	4.2256	2.8066	2.1786	1.0988	6.4598	4.7659	4.4219	2.5858	3.1342	3.0838	2.5255	1.7763	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.431	S1	C2	H7	109.502
S1	C2	H8	109.502	C2	S1	H6	96.589
C2	C3	C4	112.152	C2	C3	H9	109.409
C2	C3	H10	109.409	C3	C2	H7	109.989
C3	C2	H8	109.989	C3	C4	C5	112.450
C3	C4	H11	109.290	C3	C4	H12	109.290
C4	C3	H9	109.507	C4	C3	H10	109.507
C4	C5	H13	111.346	C4	C5	H14	110.868
C4	C5	H15	110.868	C5	C4	H11	109.607
C5	C4	H12	109.607	H7	C2	H8	108.410
H9	C3	H10	106.706	H11	C4	H12	106.413
H13	C5	H14	107.917	H13	C5	H15	107.917
H14	C5	H15	107.778

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

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/6-31G*

States and conformations

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