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	hartrees
Energy at 0K	-556.233031
Energy at 298.15K
HF Energy	-556.233031
Nuclear repulsion energy	222.062079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3024	28.34
2	A'	2987	2957	34.31
3	A'	2973	2943	32.88
4	A'	2964	2934	19.25
5	A'	2955	2924	5.50
6	A'	2625	2598	6.76
7	A'	1461	1446	3.51
8	A'	1447	1432	1.02
9	A'	1434	1420	0.95
10	A'	1431	1416	1.38
11	A'	1360	1346	1.32
12	A'	1340	1326	4.49
13	A'	1284	1271	5.80
14	A'	1202	1189	27.67
15	A'	1103	1091	1.29
16	A'	1054	1043	0.38
17	A'	1018	1007	0.34
18	A'	902	892	2.37
19	A'	823	815	0.72
20	A'	732	725	3.82
21	A'	377	373	0.71
22	A'	309	305	0.86
23	A'	145	144	1.27
24	A"	3049	3018	54.97
25	A"	3045	3013	3.81
26	A"	3009	2978	14.55
27	A"	2986	2955	1.83
28	A"	1450	1435	6.11
29	A"	1287	1274	0.21
30	A"	1262	1249	0.62
31	A"	1188	1176	0.57
32	A"	1034	1023	0.81
33	A"	893	884	1.80
34	A"	767	759	0.00
35	A"	719	712	4.49
36	A"	243	241	0.04
37	A"	194	192	15.70
38	A"	111	110	1.80
39	A"	93	92	2.14

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.855	0.000
C2	-0.232	-0.991	0.000
C3	0.000	0.522	0.000
C4	-1.315	1.315	0.000
C5	-1.092	2.831	0.000
H6	0.902	-3.119	0.000
H7	-0.801	-1.293	0.894
H8	-0.801	-1.293	-0.894
H9	0.601	0.801	-0.885
H10	0.601	0.801	0.885
H11	-1.915	1.026	0.883
H12	-1.915	1.026	-0.883
H13	-2.049	3.378	0.000
H14	-0.523	3.150	0.889
H15	-0.523	3.150	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8397	2.7547	4.1683	5.3037	1.3555	2.4339	2.4339	2.9092	2.9092	4.4740	4.4740	6.2627	5.4321	5.4321
C2	1.8397		1.5307	2.5471	3.9172	2.4120	1.1019	1.1019	2.1653	2.1653	2.7713	2.7713	4.7313	4.2450	4.2450
C3	2.7547	1.5307		1.5355	2.5541	3.7516	2.1759	2.1759	1.1055	1.1055	2.1682	2.1682	3.5147	2.8229	2.8229
C4	4.1683	2.5471	1.5355		1.5324	4.9575	2.8038	2.8038	2.1724	2.1724	1.1058	1.1058	2.1899	2.1876	2.1876
C5	5.3037	3.9172	2.5541	1.5324		6.2756	4.2292	4.2292	2.7878	2.7878	2.1707	2.1707	1.1016	1.1030	1.1030
H6	1.3555	2.4120	3.7516	4.9575	6.2756		2.6530	2.6530	4.0302	4.0302	5.0896	5.0896	7.1360	6.4903	6.4903
H7	2.4339	1.1019	2.1759	2.8038	4.2292	2.6530		1.7886	3.0846	2.5199	2.5726	3.1270	4.9163	4.4509	4.7950
H8	2.4339	1.1019	2.1759	2.8038	4.2292	2.6530	1.7886		2.5199	3.0846	3.1270	2.5726	4.9163	4.7950	4.4509
H9	2.9092	2.1653	1.1055	2.1724	2.7878	4.0302	3.0846	2.5199		1.7696	3.0835	2.5262	3.8008	3.1509	2.6040
H10	2.9092	2.1653	1.1055	2.1724	2.7878	4.0302	2.5199	3.0846	1.7696		2.5262	3.0835	3.8008	2.6040	3.1509
H11	4.4740	2.7713	2.1682	1.1058	2.1707	5.0896	2.5726	3.1270	3.0835	2.5262		1.7666	2.5155	2.5386	3.0962
H12	4.4740	2.7713	2.1682	1.1058	2.1707	5.0896	3.1270	2.5726	2.5262	3.0835	1.7666		2.5155	3.0962	2.5386
H13	6.2627	4.7313	3.5147	2.1899	1.1016	7.1360	4.9163	4.9163	3.8008	3.8008	2.5155	2.5155		1.7803	1.7803
H14	5.4321	4.2450	2.8229	2.1876	1.1030	6.4903	4.4509	4.7950	3.1509	2.6040	2.5386	3.0962	1.7803		1.7786
H15	5.4321	4.2450	2.8229	2.1876	1.1030	6.4903	4.7950	4.4509	2.6040	3.1509	3.0962	2.5386	1.7803	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.294	S1	C2	H7	109.081
S1	C2	H8	109.081	C2	S1	H6	96.866
C2	C3	C4	112.338	C2	C3	H9	109.384
C2	C3	H10	109.384	C3	C2	H7	110.425
C3	C2	H8	110.425	C3	C4	C5	112.716
C3	C4	H11	109.268	C3	C4	H12	109.268
C4	C3	H9	109.612	C4	C3	H10	109.612
C4	C5	H13	111.430	C4	C5	H14	111.167
C4	C5	H15	111.167	C5	C4	H11	109.670
C5	C4	H12	109.670	H7	C2	H8	108.504
H9	C3	H10	106.329	H11	C4	H12	106.027
H13	C5	H14	107.714	H13	C5	H15	107.714
H14	C5	H15	107.464

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

using model chemistry: PBEPBEultrafine/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	-0.282
2	C	-0.225
3	C	-0.180
4	C	-0.198
5	C	-0.412
6	H	0.164
7	H	0.139
8	H	0.139
9	H	0.125
10	H	0.125
11	H	0.111
12	H	0.111
13	H	0.126
14	H	0.129
15	H	0.129

	x	y	z	Total
	-1.781	0.329	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	9.549	-1.639	0.000
y	-1.639	11.357	0.000
z	0.000	0.000	7.853

<r²>	264.353
(<r²>)^1/2	16.259

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

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

States and conformations

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