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	hartrees
Energy at 0K	-556.631167
Energy at 298.15K
HF Energy	-556.631167
Nuclear repulsion energy	223.568955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2997	32.75
2	A'	3056	2949	31.74
3	A'	3032	2926	40.52
4	A'	3027	2921	19.23
5	A'	3018	2913	5.84
6	A'	2694	2600	3.42
7	A'	1503	1451	8.11
8	A'	1490	1438	1.62
9	A'	1481	1430	0.93
10	A'	1477	1426	1.64
11	A'	1406	1357	2.34
12	A'	1392	1344	3.45
13	A'	1333	1286	5.33
14	A'	1246	1202	18.92
15	A'	1135	1095	1.74
16	A'	1076	1038	0.46
17	A'	1039	1003	0.21
18	A'	927	895	2.04
19	A'	850	820	0.75
20	A'	751	725	3.80
21	A'	388	375	0.67
22	A'	319	308	0.73
23	A'	152	146	1.21
24	A"	3109	3001	25.57
25	A"	3100	2992	34.43
26	A"	3067	2960	14.94
27	A"	3044	2937	1.48
28	A"	1492	1440	7.77
29	A"	1331	1284	0.35
30	A"	1303	1258	0.51
31	A"	1225	1182	0.51
32	A"	1071	1034	0.89
33	A"	924	892	1.56
34	A"	789	761	0.01
35	A"	735	709	4.23
36	A"	244	235	0.01
37	A"	181	174	11.91
38	A"	111	107	0.90
39	A"	95	91	3.17

Atom	x (Å)	y (Å)	z (Å)
S1	1.375	-1.851	0.000
C2	-0.236	-0.985	0.000
C3	0.000	0.518	0.000
C4	-1.301	1.314	0.000
C5	-1.072	2.820	0.000
H6	0.893	-3.107	0.000
H7	-0.799	-1.282	0.886
H8	-0.799	-1.282	-0.886
H9	0.596	0.790	-0.877
H10	0.596	0.790	0.877
H11	-1.896	1.034	0.875
H12	-1.896	1.034	-0.875
H13	-2.017	3.365	0.000
H14	-0.507	3.133	0.881
H15	-0.507	3.133	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8290	2.7383	4.1444	5.2722	1.3451	2.4151	2.4151	2.8893	2.8893	4.4485	4.4485	6.2215	5.3994	5.3994
C2	1.8290		1.5208	2.5334	3.8950	2.4036	1.0905	1.0905	2.1475	2.1475	2.7565	2.7565	4.7002	4.2195	4.2195
C3	2.7383	1.5208		1.5256	2.5392	3.7325	2.1590	2.1590	1.0946	1.0946	2.1516	2.1516	3.4895	2.8060	2.8060
C4	4.1444	2.5334	1.5256		1.5230	4.9351	2.7885	2.7885	2.1548	2.1548	1.0948	1.0948	2.1724	2.1714	2.1714
C5	5.2722	3.8950	2.5392	1.5230		6.2433	4.2049	4.2049	2.7693	2.7693	2.1526	2.1526	1.0913	1.0925	1.0925
H6	1.3451	2.4036	3.7325	4.9351	6.2433		2.6412	2.6412	4.0051	4.0051	5.0688	5.0688	7.0957	6.4550	6.4550
H7	2.4151	1.0905	2.1590	2.7885	4.2049	2.6412		1.7712	3.0571	2.4981	2.5630	3.1096	4.8850	4.4244	4.7642
H8	2.4151	1.0905	2.1590	2.7885	4.2049	2.6412	1.7712		2.4981	3.0571	3.1096	2.5630	4.8850	4.7642	4.4244
H9	2.8893	2.1475	1.0946	2.1548	2.7693	4.0051	3.0571	2.4981		1.7531	3.0565	2.5046	3.7719	3.1299	2.5896
H10	2.8893	2.1475	1.0946	2.1548	2.7693	4.0051	2.4981	3.0571	1.7531		2.5046	3.0565	3.7719	2.5896	3.1299
H11	4.4485	2.7565	2.1516	1.0948	2.1526	5.0688	2.5630	3.1096	3.0565	2.5046		1.7505	2.4927	2.5166	3.0691
H12	4.4485	2.7565	2.1516	1.0948	2.1526	5.0688	3.1096	2.5630	2.5046	3.0565	1.7505		2.4927	3.0691	2.5166
H13	6.2215	4.7002	3.4895	2.1724	1.0913	7.0957	4.8850	4.8850	3.7719	3.7719	2.4927	2.4927		1.7634	1.7634
H14	5.3994	4.2195	2.8060	2.1714	1.0925	6.4550	4.4244	4.7642	3.1299	2.5896	2.5166	3.0691	1.7634		1.7628
H15	5.3994	4.2195	2.8060	2.1714	1.0925	6.4550	4.7642	4.4244	2.5896	3.1299	3.0691	2.5166	1.7634	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.317	S1	C2	H7	108.994
S1	C2	H8	108.994	C2	S1	H6	97.268
C2	C3	C4	112.525	C2	C3	H9	109.308
C2	C3	H10	109.308	C3	C2	H7	110.452
C3	C2	H8	110.452	C3	C4	C5	112.798
C3	C4	H11	109.288	C3	C4	H12	109.288
C4	C3	H9	109.550	C4	C3	H10	109.550
C4	C5	H13	111.325	C4	C5	H14	111.180
C4	C5	H15	111.180	C5	C4	H11	109.545
C5	C4	H12	109.545	H7	C2	H8	108.601
H9	C3	H10	106.413	H11	C4	H12	106.160
H13	C5	H14	107.702	H13	C5	H15	107.702
H14	C5	H15	107.571

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.332
2	C	-0.408
3	C	-0.135
4	C	-0.223
5	C	-0.779
6	H	0.062
7	H	0.210
8	H	0.210
9	H	0.233
10	H	0.233
11	H	0.177
12	H	0.177
13	H	0.169
14	H	0.203
15	H	0.203

	x	y	z	Total
	-1.729	0.376	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	10.989	-1.641	0.000
y	-1.641	12.848	0.000
z	0.000	0.000	9.402

<r²>	261.810
(<r²>)^1/2	16.181

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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