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	hartrees
Energy at 0K	-556.716606
Energy at 298.15K
HF Energy	-556.716606
Nuclear repulsion energy	222.196455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2987	41.76
2	A'	3050	2949	37.76
3	A'	3024	2923	44.52
4	A'	3018	2918	17.24
5	A'	3008	2908	9.87
6	A'	2670	2581	9.70
7	A'	1515	1464	6.78
8	A'	1501	1452	1.26
9	A'	1493	1443	1.55
10	A'	1488	1439	1.35
11	A'	1416	1369	2.47
12	A'	1399	1352	4.75
13	A'	1345	1301	11.73
14	A'	1265	1223	29.41
15	A'	1133	1095	2.28
16	A'	1065	1030	0.81
17	A'	1029	995	0.35
18	A'	927	896	2.26
19	A'	848	820	1.12
20	A'	730	706	5.06
21	A'	391	378	0.80
22	A'	318	308	0.91
23	A'	154	149	1.38
24	A"	3102	2999	34.95
25	A"	3085	2983	50.27
26	A"	3055	2953	16.45
27	A"	3030	2929	2.98
28	A"	1502	1452	7.90
29	A"	1337	1293	0.20
30	A"	1312	1268	1.09
31	A"	1232	1192	1.00
32	A"	1083	1047	2.67
33	A"	932	901	3.00
34	A"	798	772	0.32
35	A"	746	721	4.63
36	A"	246	238	0.01
37	A"	181	175	17.84
38	A"	112	108	1.16
39	A"	93	90	3.76

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.871	0.000
C2	-0.239	-0.985	0.000
C3	0.000	0.524	0.000
C4	-1.308	1.327	0.000
C5	-1.077	2.841	0.000
H6	0.883	-3.124	0.000
H7	-0.802	-1.281	0.887
H8	-0.802	-1.281	-0.887
H9	0.596	0.797	-0.879
H10	0.596	0.797	0.879
H11	-1.904	1.049	0.877
H12	-1.904	1.049	-0.877
H13	-2.024	3.386	0.000
H14	-0.512	3.155	0.883
H15	-0.512	3.155	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8480	2.7662	4.1795	5.3155	1.3487	2.4306	2.4306	2.9178	2.9178	4.4831	4.4831	6.2647	5.4439	5.4439
C2	1.8480		1.5285	2.5474	3.9168	2.4157	1.0916	1.0916	2.1556	2.1556	2.7709	2.7709	4.7217	4.2424	4.2424
C3	2.7662	1.5285		1.5343	2.5545	3.7542	2.1656	2.1656	1.0960	1.0960	2.1607	2.1607	3.5051	2.8219	2.8219
C4	4.1795	2.5474	1.5343		1.5313	4.9614	2.8010	2.8010	2.1621	2.1621	1.0965	1.0965	2.1800	2.1804	2.1804
C5	5.3155	3.9168	2.5545	1.5313		6.2790	4.2253	4.2253	2.7829	2.7829	2.1600	2.1600	1.0932	1.0942	1.0942
H6	1.3487	2.4157	3.7542	4.9614	6.2790		2.6505	2.6505	4.0292	4.0292	5.0944	5.0944	7.1301	6.4930	6.4930
H7	2.4306	1.0916	2.1656	2.8010	4.2253	2.6505		1.7748	3.0645	2.5045	2.5773	3.1234	4.9053	4.4456	4.7852
H8	2.4306	1.0916	2.1656	2.8010	4.2253	2.6505	1.7748		2.5045	3.0645	3.1234	2.5773	4.9053	4.7852	4.4456
H9	2.9178	2.1556	1.0960	2.1621	2.7829	4.0292	3.0645	2.5045		1.7571	3.0648	2.5121	3.7863	3.1448	2.6050
H10	2.9178	2.1556	1.0960	2.1621	2.7829	4.0292	2.5045	3.0645	1.7571		2.5121	3.0648	3.7863	2.6050	3.1448
H11	4.4831	2.7709	2.1607	1.0965	2.1600	5.0944	2.5773	3.1234	3.0648	2.5121		1.7541	2.4992	2.5247	3.0777
H12	4.4831	2.7709	2.1607	1.0965	2.1600	5.0944	3.1234	2.5773	2.5121	3.0648	1.7541		2.4992	3.0777	2.5247
H13	6.2647	4.7217	3.5051	2.1800	1.0932	7.1301	4.9053	4.9053	3.7863	3.7863	2.4992	2.4992		1.7663	1.7663
H14	5.4439	4.2424	2.8219	2.1804	1.0942	6.4930	4.4456	4.7852	3.1448	2.6050	2.5247	3.0777	1.7663		1.7662
H15	5.4439	4.2424	2.8219	2.1804	1.0942	6.4930	4.7852	4.4456	2.6050	3.1448	3.0777	2.5247	1.7663	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.657	S1	C2	H7	108.815
S1	C2	H8	108.815	C2	S1	H6	96.927
C2	C3	C4	112.551	C2	C3	H9	109.329
C2	C3	H10	109.329	C3	C2	H7	110.375
C3	C2	H8	110.375	C3	C4	C5	112.872
C3	C4	H11	109.308	C3	C4	H12	109.308
C4	C3	H9	109.442	C4	C3	H10	109.442
C4	C5	H13	111.229	C4	C5	H14	111.204
C4	C5	H15	111.204	C5	C4	H11	109.451
C5	C4	H12	109.451	H7	C2	H8	108.766
H9	C3	H10	106.568	H11	C4	H12	106.233
H13	C5	H14	107.701	H13	C5	H15	107.701
H14	C5	H15	107.624

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

using model chemistry: B3LYP/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	-0.045
2	C	-0.361
3	C	-0.228
4	C	-0.225
5	C	-0.290
6	H	0.065
7	H	0.149
8	H	0.149
9	H	0.126
10	H	0.126
11	H	0.108
12	H	0.108
13	H	0.109
14	H	0.105
15	H	0.105

	x	y	z	Total
	-1.839	0.280	0.000	1.861
CHELPG
AIM
ESP

	x	y	z
x	9.885	-1.618	0.000
y	-1.618	11.566	0.000
z	0.000	0.000	7.582

<r²>	265.659
(<r²>)^1/2	16.299

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

using model chemistry: B3LYP/6-311G**

States and conformations

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