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	hartrees
Energy at 0K	-556.364583
Energy at 298.15K
HF Energy	-556.364583
Nuclear repulsion energy	223.620481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2999	41.53
2	A'	3072	2947	44.48
3	A'	3049	2925	48.40
4	A'	3045	2922	14.69
5	A'	3036	2913	10.66
6	A'	2666	2558	15.10
7	A'	1523	1462	9.54
8	A'	1510	1449	2.40
9	A'	1499	1439	0.94
10	A'	1496	1435	1.52
11	A'	1425	1367	4.85
12	A'	1414	1356	5.76
13	A'	1352	1297	14.79
14	A'	1270	1219	24.42
15	A'	1150	1103	2.97
16	A'	1093	1049	0.44
17	A'	1058	1015	0.35
18	A'	941	903	3.34
19	A'	863	828	1.46
20	A'	763	732	3.58
21	A'	395	379	0.78
22	A'	325	311	0.82
23	A'	155	149	1.51
24	A"	3129	3003	48.51
25	A"	3119	2993	40.02
26	A"	3087	2963	15.60
27	A"	3063	2939	2.72
28	A"	1516	1454	10.36
29	A"	1351	1296	0.24
30	A"	1325	1271	1.29
31	A"	1240	1190	1.33
32	A"	1093	1049	3.09
33	A"	937	900	3.48
34	A"	799	767	0.33
35	A"	744	714	5.55
36	A"	252	241	0.05
37	A"	194	187	21.92
38	A"	115	111	0.92
39	A"	97	93	4.16

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.847	0.000
C2	-0.235	-0.984	0.000
C3	0.000	0.517	0.000
C4	-1.302	1.310	0.000
C5	-1.072	2.815	0.000
H6	0.885	-3.105	0.000
H7	-0.801	-1.279	0.887
H8	-0.801	-1.279	-0.887
H9	0.597	0.792	-0.878
H10	0.597	0.792	0.878
H11	-1.899	1.029	0.876
H12	-1.899	1.029	-0.876
H13	-2.018	3.363	0.000
H14	-0.507	3.130	0.882
H15	-0.507	3.130	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8278	2.7355	4.1401	5.2654	1.3502	2.4188	2.4188	2.8877	2.8877	4.4463	4.4463	6.2182	5.3942	5.3942
C2	1.8278		1.5197	2.5302	3.8898	2.3981	1.0927	1.0927	2.1488	2.1488	2.7553	2.7553	4.6987	4.2166	4.2166
C3	2.7355	1.5197		1.5246	2.5353	3.7284	2.1574	2.1574	1.0968	1.0968	2.1537	2.1537	3.4889	2.8041	2.8041
C4	4.1401	2.5302	1.5246		1.5218	4.9268	2.7820	2.7820	2.1560	2.1560	1.0971	1.0971	2.1744	2.1732	2.1732
C5	5.2654	3.8898	2.5353	1.5218		6.2344	4.1970	4.1970	2.7662	2.7662	2.1538	2.1538	1.0932	1.0943	1.0943
H6	1.3502	2.3981	3.7284	4.9268	6.2344		2.6389	2.6389	4.0042	4.0042	5.0606	5.0606	7.0894	6.4489	6.4489
H7	2.4188	1.0927	2.1574	2.7820	4.1970	2.6389		1.7740	3.0590	2.4985	2.5559	3.1052	4.8801	4.4187	4.7597
H8	2.4188	1.0927	2.1574	2.7820	4.1970	2.6389	1.7740		2.4985	3.0590	3.1052	2.5559	4.8801	4.7597	4.4187
H9	2.8877	2.1488	1.0968	2.1560	2.7662	4.0042	3.0590	2.4985		1.7559	3.0608	2.5081	3.7716	3.1285	2.5864
H10	2.8877	2.1488	1.0968	2.1560	2.7662	4.0042	2.4985	3.0590	1.7559		2.5081	3.0608	3.7716	2.5864	3.1285
H11	4.4463	2.7553	2.1537	1.0971	2.1538	5.0606	2.5559	3.1052	3.0608	2.5081		1.7529	2.4960	2.5203	3.0732
H12	4.4463	2.7553	2.1537	1.0971	2.1538	5.0606	3.1052	2.5559	2.5081	3.0608	1.7529		2.4960	3.0732	2.5203
H13	6.2182	4.6987	3.4889	2.1744	1.0932	7.0894	4.8801	4.8801	3.7716	3.7716	2.4960	2.4960		1.7649	1.7649
H14	5.3942	4.2166	2.8041	2.1732	1.0943	6.4489	4.4187	4.7597	3.1285	2.5864	2.5203	3.0732	1.7649		1.7646
H15	5.3942	4.2166	2.8041	2.1732	1.0943	6.4489	4.7597	4.4187	2.5864	3.1285	3.0732	2.5203	1.7649	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.262	S1	C2	H7	109.234
S1	C2	H8	109.234	C2	S1	H6	96.832
C2	C3	C4	112.428	C2	C3	H9	109.357
C2	C3	H10	109.357	C3	C2	H7	110.276
C3	C2	H8	110.276	C3	C4	C5	112.654
C3	C4	H11	109.380	C3	C4	H12	109.380
C4	C3	H9	109.582	C4	C3	H10	109.582
C4	C5	H13	111.454	C4	C5	H14	111.291
C4	C5	H15	111.291	C5	C4	H11	109.584
C5	C4	H12	109.584	H7	C2	H8	108.536
H9	C3	H10	106.351	H11	C4	H12	106.043
H13	C5	H14	107.571	H13	C5	H15	107.571
H14	C5	H15	107.461

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	S	-0.114
2	C	-0.591
3	C	-0.455
4	C	-0.435
5	C	-0.659
6	H	0.155
7	H	0.255
8	H	0.255
9	H	0.238
10	H	0.238
11	H	0.220
12	H	0.220
13	H	0.227
14	H	0.224
15	H	0.224

	x	y	z	Total
	-1.892	0.206	0.000	1.903
CHELPG
AIM
ESP

	x	y	z
x	9.613	-1.496	0.000
y	-1.496	11.159	0.000
z	0.000	0.000	7.379

<r²>	261.570
(<r²>)^1/2	16.173

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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