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	hartrees
Energy at 0K	-555.766034
Energy at 298.15K
HF Energy	-554.892602
Nuclear repulsion energy	224.416273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2981	25.73
2	A'	3085	2911	27.85
3	A'	3068	2894	32.36
4	A'	3062	2889	20.91
5	A'	3053	2880	0.11
6	A'	2759	2603	1.58
7	A'	1526	1440	7.22
8	A'	1514	1429	2.45
9	A'	1502	1417	0.20
10	A'	1500	1415	2.33
11	A'	1419	1339	2.42
12	A'	1396	1317	2.87
13	A'	1338	1263	6.84
14	A'	1258	1187	17.04
15	A'	1149	1084	1.61
16	A'	1096	1034	0.29
17	A'	1058	998	0.10
18	A'	939	886	2.27
19	A'	862	814	0.88
20	A'	781	736	2.39
21	A'	393	371	0.64
22	A'	326	308	0.58
23	A'	153	144	1.12
24	A"	3156	2977	41.14
25	A"	3151	2972	3.34
26	A"	3117	2941	13.95
27	A"	3097	2922	0.23
28	A"	1519	1433	7.85
29	A"	1341	1265	0.32
30	A"	1315	1241	0.75
31	A"	1237	1167	0.48
32	A"	1089	1027	1.21
33	A"	934	881	1.32
34	A"	798	753	0.02
35	A"	745	703	2.86
36	A"	256	241	0.04
37	A"	195	184	12.26
38	A"	115	108	1.12
39	A"	97	92	3.16

Atom	x (Å)	y (Å)	z (Å)
S1	1.385	-1.824	0.000
C2	-0.228	-0.988	0.000
C3	0.000	0.516	0.000
C4	-1.314	1.289	0.000
C5	-1.090	2.797	0.000
H6	0.926	-3.078	0.000
H7	-0.790	-1.282	0.886
H8	-0.790	-1.282	-0.886
H9	0.589	0.794	-0.878
H10	0.589	0.794	0.878
H11	-1.901	1.003	0.876
H12	-1.901	1.003	-0.876
H13	-2.034	3.340	0.000
H14	-0.526	3.105	0.880
H15	-0.526	3.105	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8166	2.7194	4.1202	5.2420	1.3353	2.4096	2.4096	2.8738	2.8738	4.4217	4.4217	6.1937	5.3592	5.3592
C2	1.8166		1.5211	2.5228	3.8814	2.3877	1.0897	1.0897	2.1479	2.1479	2.7435	2.7435	4.6899	4.1967	4.1967
C3	2.7194	1.5211		1.5243	2.5277	3.7118	2.1548	2.1548	1.0936	1.0936	2.1486	2.1486	3.4805	2.7843	2.7843
C4	4.1202	2.5228	1.5243		1.5236	4.9083	2.7701	2.7701	2.1537	2.1537	1.0931	1.0931	2.1738	2.1657	2.1657
C5	5.2420	3.8814	2.5277	1.5236		6.2112	4.1849	4.1849	2.7576	2.7576	2.1547	2.1547	1.0891	1.0901	1.0901
H6	1.3353	2.3877	3.7118	4.9083	6.2112		2.6368	2.6368	3.9847	3.9847	5.0407	5.0407	7.0682	6.4119	6.4119
H7	2.4096	1.0897	2.1548	2.7701	4.1849	2.6368		1.7723	3.0537	2.4923	2.5406	3.0921	4.8686	4.3948	4.7366
H8	2.4096	1.0897	2.1548	2.7701	4.1849	2.6368	1.7723		2.4923	3.0537	3.0921	2.5406	4.8686	4.7366	4.3948
H9	2.8738	2.1479	1.0936	2.1537	2.7576	3.9847	3.0537	2.4923		1.7567	3.0532	2.4987	3.7602	3.1110	2.5661
H10	2.8738	2.1479	1.0936	2.1537	2.7576	3.9847	2.4923	3.0537	1.7567		2.4987	3.0532	3.7602	2.5661	3.1110
H11	4.4217	2.7435	2.1486	1.0931	2.1547	5.0407	2.5406	3.0921	3.0532	2.4987		1.7527	2.5003	2.5114	3.0649
H12	4.4217	2.7435	2.1486	1.0931	2.1547	5.0407	3.0921	2.5406	2.4987	3.0532	1.7527		2.5003	3.0649	2.5114
H13	6.1937	4.6899	3.4805	2.1738	1.0891	7.0682	4.8686	4.8686	3.7602	3.7602	2.5003	2.5003		1.7619	1.7619
H14	5.3592	4.1967	2.7843	2.1657	1.0901	6.4119	4.3948	4.7366	3.1110	2.5661	2.5114	3.0649	1.7619		1.7610
H15	5.3592	4.1967	2.7843	2.1657	1.0901	6.4119	4.7366	4.3948	2.5661	3.1110	3.0649	2.5114	1.7619	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.803	S1	C2	H7	109.454
S1	C2	H8	109.454	C2	S1	H6	97.318
C2	C3	C4	111.867	C2	C3	H9	109.375
C2	C3	H10	109.375	C3	C2	H7	110.147
C3	C2	H8	110.147	C3	C4	C5	112.062
C3	C4	H11	109.244	C3	C4	H12	109.244
C4	C3	H9	109.613	C4	C3	H10	109.613
C4	C5	H13	111.532	C4	C5	H14	110.814
C4	C5	H15	110.814	C5	C4	H11	109.772
C5	C4	H12	109.772	H7	C2	H8	108.821
H9	C3	H10	106.866	H11	C4	H12	106.594
H13	C5	H14	107.896	H13	C5	H15	107.896
H14	C5	H15	107.738

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

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

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