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	hartrees
Energy at 0K	-168.521651
Energy at 298.15K
HF Energy	-168.521651
Nuclear repulsion energy	161.382954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3005	57.70
2	A'	3086	2967	40.28
3	A'	3047	2928	34.32
4	A'	3035	2917	24.34
5	A'	3029	2912	35.34
6	A'	2497	2400	46.14
7	A'	1534	1475	14.55
8	A'	1522	1463	2.17
9	A'	1517	1458	1.25
10	A'	1501	1442	2.54
11	A'	1436	1381	8.20
12	A'	1401	1347	5.27
13	A'	1358	1305	13.60
14	A'	1287	1237	18.60
15	A'	1141	1096	6.94
16	A'	1092	1050	1.59
17	A'	1044	1004	1.47
18	A'	927	891	5.05
19	A'	828	796	2.11
20	A'	697	670	7.62
21	A'	388	373	1.27
22	A'	312	300	1.97
23	A'	152	146	1.92
24	A"	3160	3037	55.46
25	A"	3126	3005	82.64
26	A"	3101	2981	13.83
27	A"	3069	2950	5.54
28	A"	1521	1462	12.12
29	A"	1334	1283	0.02
30	A"	1314	1263	1.02
31	A"	1243	1195	0.69
32	A"	1089	1046	0.29
33	A"	940	903	2.93
34	A"	808	777	0.16
35	A"	759	729	11.32
36	A"	228	219	0.01
37	A"	167	161	24.32
38	A"	106	102	0.93
39	A"	91	87	5.01

Atom	x (Å)	y (Å)	z (Å)
S1	1.373	-1.926	0.000
C2	-0.286	-0.976	0.000
C3	0.000	0.534	0.000
C4	-1.301	1.371	0.000
C5	-1.023	2.890	0.000
H6	0.841	-3.199	0.000
H7	-0.847	-1.269	0.893
H8	-0.847	-1.269	-0.893
H9	0.601	0.793	-0.884
H10	0.601	0.793	0.884
H11	-1.904	1.109	0.883
H12	-1.904	1.109	-0.883
H13	-1.958	3.464	0.000
H14	-0.446	3.184	0.887
H15	-0.446	3.184	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9117	2.8171	4.2448	5.3783	1.3803	2.4809	2.4809	2.9615	2.9615	4.5529	4.5529	6.3363	5.4965	5.4965
C2	1.9117		1.5368	2.5570	3.9350	2.4927	1.0947	1.0947	2.1675	2.1675	2.7829	2.7829	4.7445	4.2569	4.2569
C3	2.8171	1.5368		1.5467	2.5679	3.8269	2.1834	2.1834	1.0996	1.0996	2.1761	2.1761	3.5242	2.8303	2.8303
C4	4.2448	2.5570	1.5467		1.5435	5.0473	2.8243	2.8243	2.1750	2.1750	1.1008	1.1008	2.1939	2.1920	2.1920
C5	5.3783	3.9350	2.5679	1.5435		6.3676	4.2574	4.2574	2.7948	2.7948	2.1738	2.1738	1.0978	1.0984	1.0984
H6	1.3803	2.4927	3.8269	5.0473	6.3676		2.7147	2.7147	4.0964	4.0964	5.1842	5.1842	7.2275	6.5724	6.5724
H7	2.4809	1.0947	2.1834	2.8243	4.2574	2.7147		1.7864	3.0835	2.5201	2.6030	3.1510	4.9437	4.4718	4.8132
H8	2.4809	1.0947	2.1834	2.8243	4.2574	2.7147	1.7864		2.5201	3.0835	3.1510	2.6030	4.9437	4.8132	4.4718
H9	2.9615	2.1675	1.0996	2.1750	2.7948	4.0964	3.0835	2.5201		1.7672	3.0813	2.5249	3.8030	3.1543	2.6103
H10	2.9615	2.1675	1.0996	2.1750	2.7948	4.0964	2.5201	3.0835	1.7672		2.5249	3.0813	3.8030	2.6103	3.1543
H11	4.5529	2.7829	2.1761	1.1008	2.1738	5.1842	2.6030	3.1510	3.0813	2.5249		1.7650	2.5156	2.5362	3.0926
H12	4.5529	2.7829	2.1761	1.1008	2.1738	5.1842	3.1510	2.6030	2.5249	3.0813	1.7650		2.5156	3.0926	2.5362
H13	6.3363	4.7445	3.5242	2.1939	1.0978	7.2275	4.9437	4.9437	3.8030	3.8030	2.5156	2.5156		1.7751	1.7751
H14	5.4965	4.2569	2.8303	2.1920	1.0984	6.5724	4.4718	4.8132	3.1543	2.6103	2.5362	3.0926	1.7751		1.7745
H15	5.4965	4.2569	2.8303	2.1920	1.0984	6.5724	4.8132	4.4718	2.6103	3.1543	3.0926	2.5362	1.7751	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.070	S1	C2	H7	108.130
S1	C2	H8	108.130	C2	S1	H6	97.117
C2	C3	C4	112.043	C2	C3	H9	109.477
C2	C3	H10	109.477	C3	C2	H7	111.025
C3	C2	H8	111.025	C3	C4	C5	112.399
C3	C4	H11	109.400	C3	C4	H12	109.400
C4	C3	H9	109.386	C4	C3	H10	109.386
C4	C5	H13	111.199	C4	C5	H14	111.013
C4	C5	H15	111.013	C5	C4	H11	109.445
C5	C4	H12	109.445	H7	C2	H8	109.370
H9	C3	H10	106.940	H11	C4	H12	106.583
H13	C5	H14	107.853	H13	C5	H15	107.853
H14	C5	H15	107.755

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

using model chemistry: B3LYP/LANL2DZ

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	-0.051
2	C	-0.637
3	C	-0.251
4	C	-0.301
5	C	-0.641
6	H	0.074
7	H	0.237
8	H	0.237
9	H	0.193
10	H	0.193
11	H	0.176
12	H	0.176
13	H	0.202
14	H	0.197
15	H	0.197

	x	y	z	Total
	-2.042	0.317	0.000	2.067
CHELPG
AIM
ESP

	x	y	z
x	8.959	-1.595	0.000
y	-1.595	10.629	0.000
z	0.000	0.000	6.033

<r²>	214.610
(<r²>)^1/2	14.650

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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