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	hartrees
Energy at 0K	-556.622316
Energy at 298.15K
HF Energy	-556.622316
Nuclear repulsion energy	223.726963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2971	33.04
2	A'	3051	2921	31.70
3	A'	3029	2900	37.92
4	A'	3023	2894	20.41
5	A'	3014	2886	5.62
6	A'	2699	2583	3.13
7	A'	1504	1440	8.87
8	A'	1492	1428	1.78
9	A'	1483	1420	0.93
10	A'	1478	1415	1.78
11	A'	1407	1347	2.43
12	A'	1390	1331	3.18
13	A'	1331	1274	5.50
14	A'	1245	1192	18.51
15	A'	1135	1087	1.83
16	A'	1076	1030	0.48
17	A'	1039	995	0.20
18	A'	929	889	2.27
19	A'	852	816	0.64
20	A'	755	723	3.40
21	A'	389	373	0.64
22	A'	320	306	0.65
23	A'	152	146	1.18
24	A"	3105	2973	30.05
25	A"	3098	2966	30.31
26	A"	3064	2933	14.48
27	A"	3040	2911	1.42
28	A"	1494	1430	8.22
29	A"	1329	1272	0.33
30	A"	1302	1246	0.56
31	A"	1223	1171	0.53
32	A"	1071	1025	0.94
33	A"	923	884	1.55
34	A"	788	754	0.01
35	A"	736	704	4.02
36	A"	245	235	0.01
37	A"	180	172	11.81
38	A"	112	107	0.87
39	A"	95	91	3.41

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.844	0.000
C2	-0.231	-0.987	0.000
C3	0.000	0.517	0.000
C4	-1.305	1.308	0.000
C5	-1.081	2.815	0.000
H6	0.904	-3.099	0.000
H7	-0.794	-1.285	0.886
H8	-0.794	-1.285	-0.886
H9	0.595	0.792	-0.877
H10	0.595	0.792	0.877
H11	-1.899	1.026	0.875
H12	-1.899	1.026	-0.875
H13	-2.028	3.357	0.000
H14	-0.518	3.130	0.881
H15	-0.518	3.130	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8237	2.7337	4.1393	5.2676	1.3423	2.4116	2.4116	2.8859	2.8859	4.4433	4.4433	6.2172	5.3955	5.3955
C2	1.8237		1.5216	2.5336	3.8953	2.3980	1.0908	1.0908	2.1485	2.1485	2.7566	2.7566	4.7011	4.2201	4.2201
C3	2.7337	1.5216		1.5260	2.5391	3.7274	2.1592	2.1592	1.0948	1.0948	2.1522	2.1522	3.4899	2.8060	2.8060
C4	4.1393	2.5336	1.5260		1.5234	4.9296	2.7873	2.7873	2.1554	2.1554	1.0950	1.0950	2.1732	2.1721	2.1721
C5	5.2676	3.8953	2.5391	1.5234		6.2379	4.2041	4.2041	2.7693	2.7693	2.1533	2.1533	1.0913	1.0925	1.0925
H6	1.3423	2.3980	3.7274	4.9296	6.2379		2.6377	2.6377	4.0006	4.0006	5.0633	5.0633	7.0909	6.4500	6.4500
H7	2.4116	1.0908	2.1592	2.7873	4.2041	2.6377		1.7716	3.0577	2.4985	2.5615	3.1085	4.8846	4.4239	4.7637
H8	2.4116	1.0908	2.1592	2.7873	4.2041	2.6377	1.7716		2.4985	3.0577	3.1085	2.5615	4.8846	4.7637	4.4239
H9	2.8859	2.1485	1.0948	2.1554	2.7693	4.0006	3.0577	2.4985		1.7537	3.0572	2.5052	3.7722	3.1300	2.5896
H10	2.8859	2.1485	1.0948	2.1554	2.7693	4.0006	2.4985	3.0577	1.7537		2.5052	3.0572	3.7722	2.5896	3.1300
H11	4.4433	2.7566	2.1522	1.0950	2.1533	5.0633	2.5615	3.1085	3.0572	2.5052		1.7508	2.4941	2.5176	3.0699
H12	4.4433	2.7566	2.1522	1.0950	2.1533	5.0633	3.1085	2.5615	2.5052	3.0572	1.7508		2.4941	3.0699	2.5176
H13	6.2172	4.7011	3.4899	2.1732	1.0913	7.0909	4.8846	4.8846	3.7722	3.7722	2.4941	2.4941		1.7630	1.7630
H14	5.3955	4.2201	2.8060	2.1721	1.0925	6.4500	4.4239	4.7637	3.1300	2.5896	2.5176	3.0699	1.7630		1.7627
H15	5.3955	4.2201	2.8060	2.1721	1.0925	6.4500	4.7637	4.4239	2.5896	3.1300	3.0699	2.5176	1.7630	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.274	S1	C2	H7	109.076
S1	C2	H8	109.076	C2	S1	H6	97.305
C2	C3	C4	112.469	C2	C3	H9	109.317
C2	C3	H10	109.317	C3	C2	H7	110.395
C3	C2	H8	110.395	C3	C4	C5	112.745
C3	C4	H11	109.298	C3	C4	H12	109.298
C4	C3	H9	109.558	C4	C3	H10	109.558
C4	C5	H13	111.362	C4	C5	H14	111.200
C4	C5	H15	111.200	C5	C4	H11	109.562
C5	C4	H12	109.562	H7	C2	H8	108.596
H9	C3	H10	106.438	H11	C4	H12	106.162
H13	C5	H14	107.668	H13	C5	H15	107.668
H14	C5	H15	107.557

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.382
2	C	-0.196
3	C	-0.349
4	C	-0.102
5	C	-0.455
6	H	0.156
7	H	0.160
8	H	0.160
9	H	0.166
10	H	0.166
11	H	0.139
12	H	0.139
13	H	0.125
14	H	0.137
15	H	0.137

	x	y	z	Total
	-1.725	0.360	0.000	1.762
CHELPG
AIM
ESP

	x	y	z
x	10.773	-1.690	0.000
y	-1.690	12.567	0.000
z	0.000	0.000	9.200

<r²>	261.423
(<r²>)^1/2	16.169

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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