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	hartrees
Energy at 0K	-556.211430
Energy at 298.15K
HF Energy	-556.211430
Nuclear repulsion energy	221.632582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3010	32.80
2	A'	2995	2946	40.92
3	A'	2982	2933	34.97
4	A'	2973	2924	18.01
5	A'	2962	2913	9.48
6	A'	2614	2571	28.12
7	A'	1492	1468	4.48
8	A'	1479	1455	1.48
9	A'	1468	1444	1.74
10	A'	1465	1441	1.20
11	A'	1390	1368	1.98
12	A'	1365	1342	6.43
13	A'	1309	1287	10.62
14	A'	1228	1208	27.53
15	A'	1114	1096	1.96
16	A'	1059	1041	0.65
17	A'	1025	1008	0.91
18	A'	911	896	3.64
19	A'	831	817	0.90
20	A'	731	719	4.10
21	A'	380	374	0.91
22	A'	311	305	1.07
23	A'	148	145	1.58
24	A"	3055	3005	66.59
25	A"	3050	3000	6.15
26	A"	3016	2966	15.20
27	A"	2993	2943	3.25
28	A"	1482	1458	7.46
29	A"	1305	1284	0.17
30	A"	1281	1260	0.82
31	A"	1205	1185	0.74
32	A"	1058	1041	1.17
33	A"	909	894	2.48
34	A"	779	766	0.03
35	A"	729	717	5.29
36	A"	247	243	0.06
37	A"	194	191	19.74
38	A"	112	110	2.19
39	A"	96	94	2.60

Atom	x (Å)	y (Å)	z (Å)
S1	1.394	-1.862	0.000
C2	-0.234	-0.989	0.000
C3	0.000	0.525	0.000
C4	-1.316	1.318	0.000
C5	-1.093	2.835	0.000
H6	0.896	-3.128	0.000
H7	-0.807	-1.287	0.895
H8	-0.807	-1.287	-0.895
H9	0.601	0.804	-0.887
H10	0.601	0.804	0.887
H11	-1.916	1.031	0.885
H12	-1.916	1.031	-0.885
H13	-2.051	3.383	0.000
H14	-0.524	3.155	0.891
H15	-0.524	3.155	-0.891

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8472	2.7643	4.1787	5.3156	1.3604	2.4447	2.4447	2.9196	2.9196	4.4849	4.4849	6.2754	5.4446	5.4446
C2	1.8472		1.5317	2.5488	3.9199	2.4192	1.1037	1.1037	2.1672	2.1672	2.7743	2.7743	4.7346	4.2485	4.2485
C3	2.7643	1.5317		1.5368	2.5563	3.7613	2.1756	2.1756	1.1068	1.1068	2.1707	2.1707	3.5180	2.8259	2.8259
C4	4.1787	2.5488	1.5368		1.5332	4.9666	2.8012	2.8012	2.1735	2.1735	1.1073	1.1073	2.1914	2.1894	2.1894
C5	5.3156	3.9199	2.5563	1.5332		6.2868	4.2279	4.2279	2.7898	2.7898	2.1714	2.1714	1.1033	1.1044	1.1044
H6	1.3604	2.4192	3.7613	4.9666	6.2868		2.6632	2.6632	4.0417	4.0417	5.0986	5.0986	7.1471	6.5029	6.5029
H7	2.4447	1.1037	2.1756	2.8012	4.2279	2.6632		1.7897	3.0864	2.5203	2.5699	3.1260	4.9146	4.4506	4.7955
H8	2.4447	1.1037	2.1756	2.8012	4.2279	2.6632	1.7897		2.5203	3.0864	3.1260	2.5699	4.9146	4.7955	4.4506
H9	2.9196	2.1672	1.1068	2.1735	2.7898	4.0417	3.0864	2.5203		1.7735	3.0863	2.5271	3.8039	3.1546	2.6061
H10	2.9196	2.1672	1.1068	2.1735	2.7898	4.0417	2.5203	3.0864	1.7735		2.5271	3.0863	3.8039	2.6061	3.1546
H11	4.4849	2.7743	2.1707	1.1073	2.1714	5.0986	2.5699	3.1260	3.0863	2.5271		1.7700	2.5161	2.5393	3.0986
H12	4.4849	2.7743	2.1707	1.1073	2.1714	5.0986	3.1260	2.5699	2.5271	3.0863	1.7700		2.5161	3.0986	2.5393
H13	6.2754	4.7346	3.5180	2.1914	1.1033	7.1471	4.9146	4.9146	3.8039	3.8039	2.5161	2.5161		1.7828	1.7828
H14	5.4446	4.2485	2.8259	2.1894	1.1044	6.5029	4.4506	4.7955	3.1546	2.6061	2.5393	3.0986	1.7828		1.7815
H15	5.4446	4.2485	2.8259	2.1894	1.1044	6.5029	4.7955	4.4506	2.6061	3.1546	3.0986	2.5393	1.7828	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.440	S1	C2	H7	109.285
S1	C2	H8	109.285	C2	S1	H6	96.741
C2	C3	C4	112.324	C2	C3	H9	109.389
C2	C3	H10	109.389	C3	C2	H7	110.231
C3	C2	H8	110.231	C3	C4	C5	112.745
C3	C4	H11	109.287	C3	C4	H12	109.287
C4	C3	H9	109.538	C4	C3	H10	109.538
C4	C5	H13	111.391	C4	C5	H14	111.165
C4	C5	H15	111.165	C5	C4	H11	109.589
C5	C4	H12	109.589	H7	C2	H8	108.346
H9	C3	H10	106.491	H11	C4	H12	106.125
H13	C5	H14	107.710	H13	C5	H15	107.710
H14	C5	H15	107.515

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.095
2	C	-0.439
3	C	-0.287
4	C	-0.282
5	C	-0.483
6	H	0.102
7	H	0.186
8	H	0.186
9	H	0.166
10	H	0.166
11	H	0.150
12	H	0.150
13	H	0.160
14	H	0.160
15	H	0.160

	x	y	z	Total
	-1.858	0.230	0.000	1.873
CHELPG
AIM
ESP

	x	y	z
x	9.072	-1.533	0.000
y	-1.533	10.803	0.000
z	0.000	0.000	7.278

<r²>	265.375
(<r²>)^1/2	16.290

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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