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	hartrees
Energy at 0K	-556.397309
Energy at 298.15K
HF Energy	-556.121768
Nuclear repulsion energy	223.032766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	37.47
2	A'	3081	3081	36.52
3	A'	3054	3054	46.86
4	A'	3051	3051	12.68
5	A'	3043	3043	8.08
6	A'	2708	2708	9.65
7	A'	1530	1530	6.47
8	A'	1517	1517	1.92
9	A'	1508	1508	1.18
10	A'	1506	1506	0.71
11	A'	1434	1434	2.44
12	A'	1417	1417	4.67
13	A'	1361	1361	11.05
14	A'	1279	1279	23.86
15	A'	1149	1149	1.53
16	A'	1082	1082	0.49
17	A'	1044	1044	0.10
18	A'	937	937	1.74
19	A'	857	857	1.44
20	A'	750	750	3.42
21	A'	394	394	0.82
22	A'	323	323	0.93
23	A'	153	153	1.38
24	A"	3138	3138	34.56
25	A"	3124	3124	42.47
26	A"	3094	3094	14.50
27	A"	3071	3071	2.31
28	A"	1517	1517	7.80
29	A"	1347	1347	0.31
30	A"	1324	1324	1.03
31	A"	1248	1248	0.49
32	A"	1092	1092	1.51
33	A"	942	942	1.41
34	A"	810	810	0.04
35	A"	757	757	2.65
36	A"	247	247	0.02
37	A"	174	174	15.89
38	A"	109	109	1.22
39	A"	90	90	4.43

Atom	x (Å)	y (Å)	z (Å)
S1	1.377	-1.863	0.000
C2	-0.241	-0.981	0.000
C3	0.000	0.522	0.000
C4	-1.303	1.320	0.000
C5	-1.069	2.828	0.000
H6	0.879	-3.112	0.000
H7	-0.804	-1.271	0.886
H8	-0.804	-1.271	-0.886
H9	0.592	0.794	-0.878
H10	0.592	0.794	0.878
H11	-1.896	1.043	0.876
H12	-1.896	1.043	-0.876
H13	-2.012	3.376	0.000
H14	-0.504	3.136	0.881
H15	-0.504	3.136	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8432	2.7542	4.1613	5.2907	1.3452	2.4278	2.4278	2.9065	2.9065	4.4634	4.4634	6.2392	5.4138	5.4138
C2	1.8432		1.5227	2.5344	3.8983	2.4074	1.0889	1.0889	2.1486	2.1486	2.7568	2.7568	4.7028	4.2190	4.2190
C3	2.7542	1.5227		1.5280	2.5417	3.7391	2.1561	2.1561	1.0930	1.0930	2.1521	2.1521	3.4913	2.8043	2.8043
C4	4.1613	2.5344	1.5280		1.5263	4.9402	2.7837	2.7837	2.1536	2.1536	1.0933	1.0933	2.1743	2.1712	2.1712
C5	5.2907	3.8983	2.5417	1.5263		6.2516	4.2026	4.2026	2.7688	2.7688	2.1539	2.1539	1.0902	1.0911	1.0911
H6	1.3452	2.4074	3.7391	4.9402	6.2516		2.6468	2.6468	4.0141	4.0141	5.0721	5.0721	7.1026	6.4601	6.4601
H7	2.4278	1.0889	2.1561	2.7837	4.2026	2.6468		1.7713	3.0538	2.4933	2.5584	3.1062	4.8823	4.4180	4.7582
H8	2.4278	1.0889	2.1561	2.7837	4.2026	2.6468	1.7713		2.4933	3.0538	3.1062	2.5584	4.8823	4.7582	4.4180
H9	2.9065	2.1486	1.0930	2.1536	2.7688	4.0141	3.0538	2.4933		1.7554	3.0536	2.4999	3.7700	3.1274	2.5859
H10	2.9065	2.1486	1.0930	2.1536	2.7688	4.0141	2.4933	3.0538	1.7554		2.4999	3.0536	3.7700	2.5859	3.1274
H11	4.4634	2.7568	2.1521	1.0933	2.1539	5.0721	2.5584	3.1062	3.0536	2.4999		1.7519	2.4948	2.5140	3.0672
H12	4.4634	2.7568	2.1521	1.0933	2.1539	5.0721	3.1062	2.5584	2.4999	3.0536	1.7519		2.4948	3.0672	2.5140
H13	6.2392	4.7028	3.4913	2.1743	1.0902	7.1026	4.8823	4.8823	3.7700	3.7700	2.4948	2.4948		1.7626	1.7626
H14	5.4138	4.2190	2.8043	2.1712	1.0911	6.4601	4.4180	4.7582	3.1274	2.5859	2.5140	3.0672	1.7626		1.7624
H15	5.4138	4.2190	2.8043	2.1712	1.0911	6.4601	4.7582	4.4180	2.5859	3.1274	3.0672	2.5140	1.7626	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.458	S1	C2	H7	109.064
S1	C2	H8	109.064	C2	S1	H6	96.818
C2	C3	C4	112.356	C2	C3	H9	109.361
C2	C3	H10	109.361	C3	C2	H7	110.191
C3	C2	H8	110.191	C3	C4	C5	112.650
C3	C4	H11	109.250	C3	C4	H12	109.250
C4	C3	H9	109.384	C4	C3	H10	109.384
C4	C5	H13	111.314	C4	C5	H14	111.006
C4	C5	H15	111.006	C5	C4	H11	109.506
C5	C4	H12	109.506	H7	C2	H8	108.847
H9	C3	H10	106.840	H11	C4	H12	106.490
H13	C5	H14	107.814	H13	C5	H15	107.814
H14	C5	H15	107.727

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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: B2PLYP=FULLultrafine/TZVP

States and conformations

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