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	hartrees
Energy at 0K	-555.734115
Energy at 298.15K
HF Energy	-554.836247
Nuclear repulsion energy	223.330508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2992	27.41
2	A'	3110	2941	24.67
3	A'	3084	2916	32.37
4	A'	3082	2914	11.12
5	A'	3075	2907	6.27
6	A'	2745	2595	5.10
7	A'	1544	1460	3.60
8	A'	1532	1448	1.09
9	A'	1523	1440	1.07
10	A'	1520	1437	1.83
11	A'	1447	1368	1.86
12	A'	1430	1352	3.74
13	A'	1365	1290	7.36
14	A'	1278	1208	21.66
15	A'	1157	1094	1.64
16	A'	1099	1039	0.23
17	A'	1061	1003	0.10
18	A'	948	896	1.91
19	A'	872	824	1.48
20	A'	775	733	2.45
21	A'	393	372	0.75
22	A'	326	308	0.73
23	A'	153	144	1.22
24	A"	3169	2996	26.68
25	A"	3160	2988	26.49
26	A"	3129	2959	12.84
27	A"	3108	2939	1.62
28	A"	1533	1449	5.81
29	A"	1354	1281	0.17
30	A"	1331	1258	0.70
31	A"	1254	1186	0.42
32	A"	1097	1037	0.81
33	A"	940	889	1.31
34	A"	803	759	0.00
35	A"	747	706	3.13
36	A"	253	240	0.05
37	A"	197	187	15.82
38	A"	113	107	1.72
39	A"	98	93	2.97

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.839	0.000
C2	-0.227	-0.989	0.000
C3	0.000	0.522	0.000
C4	-1.319	1.299	0.000
C5	-1.098	2.812	0.000
H6	0.920	-3.093	0.000
H7	-0.790	-1.287	0.886
H8	-0.790	-1.287	-0.886
H9	0.592	0.800	-0.879
H10	0.592	0.800	0.879
H11	-1.909	1.012	0.878
H12	-1.909	1.012	-0.878
H13	-2.047	3.352	0.000
H14	-0.534	3.125	0.883
H15	-0.534	3.125	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8280	2.7403	4.1461	5.2752	1.3396	2.4187	2.4187	2.8945	2.8945	4.4487	4.4487	6.2269	5.3967	5.3967
C2	1.8280		1.5279	2.5350	3.8997	2.3959	1.0916	1.0916	2.1552	2.1552	2.7575	2.7575	4.7077	4.2189	4.2189
C3	2.7403	1.5279		1.5306	2.5398	3.7297	2.1636	2.1636	1.0955	1.0955	2.1573	2.1573	3.4933	2.8001	2.8001
C4	4.1461	2.5350	1.5306		1.5296	4.9291	2.7839	2.7839	2.1610	2.1610	1.0956	1.0956	2.1791	2.1752	2.1752
C5	5.2752	3.8997	2.5398	1.5296		6.2400	4.2050	4.2050	2.7700	2.7700	2.1607	2.1607	1.0924	1.0934	1.0934
H6	1.3396	2.3959	3.7297	4.9291	6.2400		2.6402	2.6402	4.0046	4.0046	5.0618	5.0618	7.0953	6.4460	6.4460
H7	2.4187	1.0916	2.1636	2.7839	4.2050	2.6402		1.7728	3.0630	2.5031	2.5567	3.1062	4.8877	4.4192	4.7603
H8	2.4187	1.0916	2.1636	2.7839	4.2050	2.6402	1.7728		2.5031	3.0630	3.1062	2.5567	4.8877	4.7603	4.4192
H9	2.8945	2.1552	1.0955	2.1610	2.7700	4.0046	3.0630	2.5031		1.7578	3.0630	2.5093	3.7745	3.1261	2.5824
H10	2.8945	2.1552	1.0955	2.1610	2.7700	4.0046	2.5031	3.0630	1.7578		2.5093	3.0630	3.7745	2.5824	3.1261
H11	4.4487	2.7575	2.1573	1.0956	2.1607	5.0618	2.5567	3.1062	3.0630	2.5093		1.7552	2.5033	2.5211	3.0749
H12	4.4487	2.7575	2.1573	1.0956	2.1607	5.0618	3.1062	2.5567	2.5093	3.0630	1.7552		2.5033	3.0749	2.5211
H13	6.2269	4.7077	3.4933	2.1791	1.0924	7.0953	4.8877	4.8877	3.7745	3.7745	2.5033	2.5033		1.7669	1.7669
H14	5.3967	4.2189	2.8001	2.1752	1.0934	6.4460	4.4192	4.7603	3.1261	2.5824	2.5211	3.0749	1.7669		1.7658
H15	5.3967	4.2189	2.8001	2.1752	1.0934	6.4460	4.7603	4.4192	2.5824	3.1261	3.0749	2.5211	1.7669	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.160	S1	C2	H7	109.270
S1	C2	H8	109.270	C2	S1	H6	97.085
C2	C3	C4	111.962	C2	C3	H9	109.374
C2	C3	H10	109.374	C3	C2	H7	110.263
C3	C2	H8	110.263	C3	C4	C5	112.187
C3	C4	H11	109.345	C3	C4	H12	109.345
C4	C3	H9	109.644	C4	C3	H10	109.644
C4	C5	H13	111.332	C4	C5	H14	110.955
C4	C5	H15	110.955	C5	C4	H11	109.674
C5	C4	H12	109.674	H7	C2	H8	108.594
H9	C3	H10	106.701	H11	C4	H12	106.450
H13	C5	H14	107.875	H13	C5	H15	107.875
H14	C5	H15	107.693

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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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