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	hartrees
Energy at 0K	-556.379836
Energy at 298.15K
HF Energy	-556.096044
Nuclear repulsion energy	223.030948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3129	43.30
2	A'	3080	3080	43.30
3	A'	3057	3057	46.68
4	A'	3053	3053	14.91
5	A'	3044	3044	11.03
6	A'	2654	2654	17.74
7	A'	1544	1544	7.92
8	A'	1532	1532	1.94
9	A'	1521	1521	0.87
10	A'	1517	1517	2.04
11	A'	1444	1444	3.61
12	A'	1424	1424	5.81
13	A'	1369	1369	16.24
14	A'	1288	1288	25.05
15	A'	1152	1152	2.66
16	A'	1087	1087	0.60
17	A'	1051	1051	0.28
18	A'	942	942	2.79
19	A'	863	863	1.36
20	A'	756	756	3.59
21	A'	397	397	0.83
22	A'	325	325	0.81
23	A'	156	156	1.43
24	A"	3136	3136	48.66
25	A"	3125	3125	43.12
26	A"	3095	3095	15.47
27	A"	3072	3072	2.95
28	A"	1535	1535	9.19
29	A"	1363	1363	0.18
30	A"	1338	1338	1.51
31	A"	1256	1256	1.06
32	A"	1107	1107	3.37
33	A"	949	949	2.98
34	A"	809	809	0.36
35	A"	750	750	4.52
36	A"	251	251	0.03
37	A"	184	184	20.25
38	A"	114	114	1.27
39	A"	97	97	4.31

Atom	x (Å)	y (Å)	z (Å)
S1	1.382	-1.855	0.000
C2	-0.235	-0.987	0.000
C3	0.000	0.520	0.000
C4	-1.308	1.314	0.000
C5	-1.078	2.825	0.000
H6	0.889	-3.109	0.000
H7	-0.801	-1.280	0.886
H8	-0.801	-1.280	-0.886
H9	0.594	0.795	-0.878
H10	0.594	0.795	0.878
H11	-1.903	1.034	0.876
H12	-1.903	1.034	-0.876
H13	-2.024	3.371	0.000
H14	-0.514	3.139	0.882
H15	-0.514	3.139	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8351	2.7475	4.1567	5.2870	1.3475	2.4245	2.4245	2.8998	2.8998	4.4610	4.4610	6.2374	5.4133	5.4133
C2	1.8351		1.5255	2.5393	3.9044	2.4012	1.0909	1.0909	2.1525	2.1525	2.7629	2.7629	4.7109	4.2281	4.2281
C3	2.7475	1.5255		1.5303	2.5447	3.7363	2.1598	2.1598	1.0949	1.0949	2.1568	2.1568	3.4961	2.8104	2.8104
C4	4.1567	2.5393	1.5303		1.5282	4.9389	2.7878	2.7878	2.1586	2.1586	1.0953	1.0953	2.1776	2.1762	2.1762
C5	5.2870	3.9044	2.5447	1.5282		6.2516	4.2085	4.2085	2.7732	2.7732	2.1575	2.1575	1.0918	1.0927	1.0927
H6	1.3475	2.4012	3.7363	4.9389	6.2516		2.6431	2.6431	4.0117	4.0117	5.0722	5.0722	7.1045	6.4635	6.4635
H7	2.4245	1.0909	2.1598	2.7878	4.2085	2.6431		1.7721	3.0592	2.4995	2.5630	3.1104	4.8898	4.4275	4.7674
H8	2.4245	1.0909	2.1598	2.7878	4.2085	2.6431	1.7721		2.4995	3.0592	3.1104	2.5630	4.8898	4.7674	4.4275
H9	2.8998	2.1525	1.0949	2.1586	2.7732	4.0117	3.0592	2.4995		1.7555	3.0607	2.5082	3.7765	3.1335	2.5928
H10	2.8998	2.1525	1.0949	2.1586	2.7732	4.0117	2.4995	3.0592	1.7555		2.5082	3.0607	3.7765	2.5928	3.1335
H11	4.4610	2.7629	2.1568	1.0953	2.1575	5.0722	2.5630	3.1104	3.0607	2.5082		1.7525	2.4986	2.5211	3.0736
H12	4.4610	2.7629	2.1568	1.0953	2.1575	5.0722	3.1104	2.5630	2.5082	3.0607	1.7525		2.4986	3.0736	2.5211
H13	6.2374	4.7109	3.4961	2.1776	1.0918	7.1045	4.8898	4.8898	3.7765	3.7765	2.4986	2.4986		1.7637	1.7637
H14	5.4133	4.2281	2.8104	2.1762	1.0927	6.4635	4.4275	4.7674	3.1335	2.5928	2.5211	3.0736	1.7637		1.7636
H15	5.4133	4.2281	2.8104	2.1762	1.0927	6.4635	4.7674	4.4275	2.5928	3.1335	3.0736	2.5211	1.7637	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.338	S1	C2	H7	109.259
S1	C2	H8	109.259	C2	S1	H6	96.764
C2	C3	C4	112.396	C2	C3	H9	109.351
C2	C3	H10	109.351	C3	C2	H7	110.168
C3	C2	H8	110.168	C3	C4	C5	112.613
C3	C4	H11	109.340	C3	C4	H12	109.340
C4	C3	H9	109.498	C4	C3	H10	109.498
C4	C5	H13	111.343	C4	C5	H14	111.174
C4	C5	H15	111.174	C5	C4	H11	109.542
C5	C4	H12	109.542	H7	C2	H8	108.626
H9	C3	H10	106.577	H11	C4	H12	106.262
H13	C5	H14	107.680	H13	C5	H15	107.680
H14	C5	H15	107.608

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

using model chemistry: B2PLYP=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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