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	hartrees
Energy at 0K	-556.749202
Energy at 298.15K
HF Energy	-556.749202
Nuclear repulsion energy	222.947659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2980	40.61
2	A'	3047	2941	33.62
3	A'	3021	2916	46.10
4	A'	3017	2912	18.17
5	A'	3008	2903	9.34
6	A'	2686	2592	5.18
7	A'	1520	1467	5.32
8	A'	1507	1454	1.08
9	A'	1496	1444	0.72
10	A'	1492	1440	1.88
11	A'	1417	1368	1.29
12	A'	1390	1342	3.39
13	A'	1334	1288	4.92
14	A'	1246	1203	25.49
15	A'	1131	1092	1.17
16	A'	1061	1024	0.54
17	A'	1025	990	0.14
18	A'	920	888	1.49
19	A'	841	811	0.59
20	A'	733	707	5.01
21	A'	377	364	0.65
22	A'	310	299	0.96
23	A'	146	141	1.26
24	A"	3099	2991	27.84
25	A"	3085	2978	46.78
26	A"	3055	2948	15.66
27	A"	3030	2925	1.99
28	A"	1509	1457	6.43
29	A"	1335	1288	0.37
30	A"	1307	1261	0.63
31	A"	1231	1188	0.36
32	A"	1067	1030	0.98
33	A"	919	887	1.27
34	A"	783	756	0.02
35	A"	731	705	3.19
36	A"	241	232	0.00
37	A"	141	136	4.87
38	A"	100	97	0.04
39	A"	70	68	10.78

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.855	0.000
C2	-0.240	-0.988	0.000
C3	0.000	0.520	0.000
C4	-1.308	1.316	0.000
C5	-1.077	2.827	0.000
H6	0.901	-3.111	0.000
H7	-0.799	-1.287	0.887
H8	-0.799	-1.287	-0.887
H9	0.595	0.791	-0.878
H10	0.595	0.791	0.878
H11	-1.902	1.037	0.877
H12	-1.902	1.037	-0.877
H13	-2.024	3.372	0.000
H14	-0.512	3.138	0.883
H15	-0.512	3.138	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8383	2.7467	4.1576	5.2878	1.3448	2.4212	2.4212	2.8967	2.8967	4.4617	4.4617	6.2374	5.4121	5.4121
C2	1.8383		1.5260	2.5393	3.9055	2.4103	1.0907	1.0907	2.1522	2.1522	2.7621	2.7621	4.7100	4.2279	4.2279
C3	2.7467	1.5260		1.5314	2.5465	3.7405	2.1654	2.1654	1.0949	1.0949	2.1571	2.1571	3.4969	2.8104	2.8104
C4	4.1576	2.5393	1.5314		1.5288	4.9474	2.7970	2.7970	2.1603	2.1603	1.0953	1.0953	2.1765	2.1757	2.1757
C5	5.2878	3.9055	2.5465	1.5288		6.2587	4.2181	4.2181	2.7766	2.7766	2.1578	2.1578	1.0922	1.0932	1.0932
H6	1.3448	2.4103	3.7405	4.9474	6.2587		2.6463	2.6463	4.0114	4.0114	5.0819	5.0819	7.1115	6.4672	6.4672
H7	2.4212	1.0907	2.1654	2.7970	4.2181	2.6463		1.7747	3.0625	2.5022	2.5722	3.1192	4.8980	4.4346	4.7748
H8	2.4212	1.0907	2.1654	2.7970	4.2181	2.6463	1.7747		2.5022	3.0625	3.1192	2.5722	4.8980	4.7748	4.4346
H9	2.8967	2.1522	1.0949	2.1603	2.7766	4.0114	3.0625	2.5022		1.7566	3.0615	2.5083	3.7794	3.1358	2.5946
H10	2.8967	2.1522	1.0949	2.1603	2.7766	4.0114	2.5022	3.0625	1.7566		2.5083	3.0615	3.7794	2.5946	3.1358
H11	4.4617	2.7621	2.1571	1.0953	2.1578	5.0819	2.5722	3.1192	3.0615	2.5083		1.7541	2.4972	2.5196	3.0734
H12	4.4617	2.7621	2.1571	1.0953	2.1578	5.0819	3.1192	2.5722	2.5083	3.0615	1.7541		2.4972	3.0734	2.5196
H13	6.2374	4.7100	3.4969	2.1765	1.0922	7.1115	4.8980	4.8980	3.7794	3.7794	2.4972	2.4972		1.7661	1.7661
H14	5.4121	4.2279	2.8104	2.1757	1.0932	6.4672	4.4346	4.7748	3.1358	2.5946	2.5196	3.0734	1.7661		1.7655
H15	5.4121	4.2279	2.8104	2.1757	1.0932	6.4672	4.7748	4.4346	2.5946	3.1358	3.0734	2.5196	1.7661	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.106	S1	C2	H7	108.810
S1	C2	H8	108.810	C2	S1	H6	97.220
C2	C3	C4	112.305	C2	C3	H9	109.296
C2	C3	H10	109.296	C3	C2	H7	110.590
C3	C2	H8	110.590	C3	C4	C5	112.632
C3	C4	H11	109.283	C3	C4	H12	109.283
C4	C3	H9	109.558	C4	C3	H10	109.558
C4	C5	H13	111.183	C4	C5	H14	111.063
C4	C5	H15	111.063	C5	C4	H11	109.524
C5	C4	H12	109.524	H7	C2	H8	108.895
H9	C3	H10	106.668	H11	C4	H12	106.401
H13	C5	H14	107.833	H13	C5	H15	107.833
H14	C5	H15	107.708

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.330
2	C	-0.137
3	C	0.094
4	C	0.017
5	C	-0.365
6	H	0.022
7	H	0.090
8	H	0.090
9	H	0.100
10	H	0.100
11	H	0.039
12	H	0.039
13	H	0.046
14	H	0.097
15	H	0.097

	x	y	z	Total
	-1.749	0.399	0.000	1.794
CHELPG
AIM
ESP

	x	y	z
x	11.114	-1.710	0.000
y	-1.710	13.037	0.000
z	0.000	0.000	9.467

<r²>	263.256
(<r²>)^1/2	16.225

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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