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	hartrees
Energy at 0K	-556.521172
Energy at 298.15K
HF Energy	-556.521172
Nuclear repulsion energy	220.552135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3010	37.40
2	A'	2978	2961	35.74
3	A'	2959	2943	37.03
4	A'	2949	2933	20.20
5	A'	2938	2922	9.90
6	A'	2594	2580	10.42
7	A'	1477	1469	1.70
8	A'	1462	1454	0.55
9	A'	1450	1442	0.93
10	A'	1444	1436	1.45
11	A'	1377	1369	1.12
12	A'	1350	1342	3.71
13	A'	1302	1295	4.29
14	A'	1215	1209	38.17
15	A'	1097	1091	0.89
16	A'	1029	1023	0.66
17	A'	994	989	0.37
18	A'	897	892	1.32
19	A'	817	812	0.38
20	A'	698	694	5.61
21	A'	378	376	0.80
22	A'	306	304	1.01
23	A'	148	148	1.24
24	A"	3030	3013	42.81
25	A"	3021	3005	33.24
26	A"	2985	2969	17.66
27	A"	2961	2944	3.28
28	A"	1465	1457	4.44
29	A"	1300	1292	0.18
30	A"	1273	1266	0.58
31	A"	1198	1192	0.40
32	A"	1039	1033	0.74
33	A"	902	897	1.45
34	A"	773	769	0.01
35	A"	725	721	3.39
36	A"	243	242	0.02
37	A"	186	185	14.06
38	A"	111	110	1.03
39	A"	94	94	2.78

Atom	x (Å)	y (Å)	z (Å)
S1	1.394	-1.884	0.000
C2	-0.242	-0.992	0.000
C3	0.000	0.528	0.000
C4	-1.318	1.336	0.000
C5	-1.086	2.861	0.000
H6	0.890	-3.144	0.000
H7	-0.808	-1.296	0.893
H8	-0.808	-1.296	-0.893
H9	0.602	0.803	-0.884
H10	0.602	0.803	0.884
H11	-1.919	1.054	0.883
H12	-1.919	1.054	-0.883
H13	-2.041	3.409	0.000
H14	-0.517	3.178	0.889
H15	-0.517	3.178	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8636	2.7859	4.2097	5.3537	1.3574	2.4482	2.4482	2.9374	2.9374	4.5157	4.5157	6.3099	5.4834	5.4834
C2	1.8636		1.5395	2.5647	3.9444	2.4319	1.1001	1.1001	2.1717	2.1717	2.7893	2.7893	4.7548	4.2732	4.2732
C3	2.7859	1.5395		1.5457	2.5731	3.7787	2.1855	2.1855	1.1042	1.1042	2.1771	2.1771	3.5307	2.8428	2.8428
C4	4.2097	2.5647	1.5457		1.5425	4.9948	2.8255	2.8255	2.1794	2.1794	1.1049	1.1049	2.1957	2.1969	2.1969
C5	5.3537	3.9444	2.5731	1.5425		6.3219	4.2605	4.2605	2.8044	2.8044	2.1768	2.1768	1.1012	1.1023	1.1023
H6	1.3574	2.4319	3.7787	4.9948	6.3219		2.6646	2.6646	4.0551	4.0551	5.1285	5.1285	7.1791	6.5380	6.5380
H7	2.4482	1.1001	2.1855	2.8255	4.2605	2.6646		1.7869	3.0903	2.5277	2.5995	3.1485	4.9451	4.4834	4.8248
H8	2.4482	1.1001	2.1855	2.8255	4.2605	2.6646	1.7869		2.5277	3.0903	3.1485	2.5995	4.9451	4.8248	4.4834
H9	2.9374	2.1717	1.1042	2.1794	2.8044	4.0551	3.0903	2.5277		1.7687	3.0888	2.5333	3.8154	3.1685	2.6256
H10	2.9374	2.1717	1.1042	2.1794	2.8044	4.0551	2.5277	3.0903	1.7687		2.5333	3.0888	3.8154	2.6256	3.1685
H11	4.5157	2.7893	2.1771	1.1049	2.1768	5.1285	2.5995	3.1485	3.0888	2.5333		1.7660	2.5180	2.5453	3.1014
H12	4.5157	2.7893	2.1771	1.1049	2.1768	5.1285	3.1485	2.5995	2.5333	3.0888	1.7660		2.5180	3.1014	2.5453
H13	6.3099	4.7548	3.5307	2.1957	1.1012	7.1791	4.9451	4.9451	3.8154	3.8154	2.5180	2.5180		1.7794	1.7794
H14	5.4834	4.2732	2.8428	2.1969	1.1023	6.5380	4.4834	4.8248	3.1685	2.6256	2.5453	3.1014	1.7794		1.7784
H15	5.4834	4.2732	2.8428	2.1969	1.1023	6.5380	4.8248	4.4834	2.6256	3.1685	3.1014	2.5453	1.7794	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.524	S1	C2	H7	108.637
S1	C2	H8	108.637	C2	S1	H6	96.792
C2	C3	C4	112.459	C2	C3	H9	109.353
C2	C3	H10	109.353	C3	C2	H7	110.683
C3	C2	H8	110.683	C3	C4	C5	112.861
C3	C4	H11	109.320	C3	C4	H12	109.320
C4	C3	H9	109.534	C4	C3	H10	109.534
C4	C5	H13	111.216	C4	C5	H14	111.242
C4	C5	H15	111.242	C5	C4	H11	109.507
C5	C4	H12	109.507	H7	C2	H8	108.624
H9	C3	H10	106.425	H11	C4	H12	106.100
H13	C5	H14	107.708	H13	C5	H15	107.708
H14	C5	H15	107.544

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.278
2	C	-0.155
3	C	-0.115
4	C	-0.135
5	C	-0.341
6	H	0.140
7	H	0.111
8	H	0.111
9	H	0.097
10	H	0.097
11	H	0.082
12	H	0.082
13	H	0.098
14	H	0.103
15	H	0.103

	x	y	z	Total
	-1.761	0.368	0.000	1.800
CHELPG
AIM
ESP

	x	y	z
x	9.585	-1.693	0.000
y	-1.693	11.447	0.000
z	0.000	0.000	7.839

<r²>	268.639
(<r²>)^1/2	16.390

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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