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	hartrees
Energy at 0K	-556.253951
Energy at 298.15K
HF Energy	-556.253951
Nuclear repulsion energy	221.458080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3032	32.69
2	A'	2986	2968	38.16
3	A'	2967	2948	45.29
4	A'	2962	2944	18.05
5	A'	2954	2936	4.47
6	A'	2602	2586	5.30
7	A'	1435	1426	6.50
8	A'	1421	1413	0.96
9	A'	1414	1406	1.24
10	A'	1409	1400	1.34
11	A'	1341	1333	2.44
12	A'	1328	1320	4.65
13	A'	1269	1261	6.73
14	A'	1186	1179	19.23
15	A'	1097	1090	1.15
16	A'	1055	1049	0.46
17	A'	1020	1014	0.40
18	A'	895	889	2.05
19	A'	817	812	0.68
20	A'	722	718	4.96
21	A'	380	378	0.65
22	A'	311	309	0.79
23	A'	148	147	1.21
24	A"	3047	3028	37.79
25	A"	3042	3023	25.52
26	A"	3008	2990	17.15
27	A"	2985	2967	1.27
28	A"	1423	1415	7.50
29	A"	1272	1264	0.38
30	A"	1249	1241	0.64
31	A"	1173	1165	0.54
32	A"	1025	1019	1.04
33	A"	887	881	1.57
34	A"	760	755	0.02
35	A"	709	705	3.75
36	A"	236	235	0.03
37	A"	180	179	12.02
38	A"	104	104	0.96
39	A"	87	87	2.30

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.868	0.000
C2	-0.240	-0.986	0.000
C3	0.000	0.524	0.000
C4	-1.311	1.324	0.000
C5	-1.085	2.839	0.000
H6	0.886	-3.137	0.000
H7	-0.809	-1.286	0.899
H8	-0.809	-1.286	-0.899
H9	0.603	0.802	-0.889
H10	0.603	0.802	0.889
H11	-1.913	1.038	0.887
H12	-1.913	1.038	-0.887
H13	-2.044	3.389	0.000
H14	-0.514	3.158	0.893
H15	-0.514	3.158	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8526	2.7665	4.1809	5.3177	1.3659	2.4455	2.4455	2.9212	2.9212	4.4881	4.4881	6.2789	5.4481	5.4481
C2	1.8526		1.5293	2.5462	3.9174	2.4276	1.1055	1.1055	2.1669	2.1669	2.7724	2.7724	4.7327	4.2483	4.2483
C3	2.7665	1.5293		1.5355	2.5563	3.7671	2.1774	2.1774	1.1091	1.1091	2.1706	2.1706	3.5192	2.8282	2.8282
C4	4.1809	2.5462	1.5355		1.5323	4.9724	2.8058	2.8058	2.1740	2.1740	1.1093	1.1093	2.1916	2.1907	2.1907
C5	5.3177	3.9174	2.5563	1.5323		6.2927	4.2313	4.2313	2.7910	2.7910	2.1716	2.1716	1.1057	1.1071	1.1071
H6	1.3659	2.4276	3.7671	4.9724	6.2927		2.6655	2.6655	4.0476	4.0476	5.1045	5.1045	7.1537	6.5107	6.5107
H7	2.4455	1.1055	2.1774	2.8058	4.2313	2.6655		1.7975	3.0900	2.5207	2.5737	3.1324	4.9187	4.4545	4.8014
H8	2.4455	1.1055	2.1774	2.8058	4.2313	2.6655	1.7975		2.5207	3.0900	3.1324	2.5737	4.9187	4.8014	4.4545
H9	2.9212	2.1669	1.1091	2.1740	2.7910	4.0476	3.0900	2.5207		1.7770	3.0888	2.5277	3.8068	3.1584	2.6079
H10	2.9212	2.1669	1.1091	2.1740	2.7910	4.0476	2.5207	3.0900	1.7770		2.5277	3.0888	3.8068	2.6079	3.1584
H11	4.4881	2.7724	2.1706	1.1093	2.1716	5.1045	2.5737	3.1324	3.0888	2.5277		1.7735	2.5159	2.5404	3.1019
H12	4.4881	2.7724	2.1706	1.1093	2.1716	5.1045	3.1324	2.5737	2.5277	3.0888	1.7735		2.5159	3.1019	2.5404
H13	6.2789	4.7327	3.5192	2.1916	1.1057	7.1537	4.9187	4.9187	3.8068	3.8068	2.5159	2.5159		1.7868	1.7868
H14	5.4481	4.2483	2.8282	2.1907	1.1071	6.5107	4.4545	4.8014	3.1584	2.6079	2.5404	3.1019	1.7868		1.7863
H15	5.4481	4.2483	2.8282	2.1907	1.1071	6.5107	4.8014	4.4545	2.6079	3.1584	3.1019	2.5404	1.7868	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.403	S1	C2	H7	108.887
S1	C2	H8	108.887	C2	S1	H6	96.757
C2	C3	C4	112.354	C2	C3	H9	109.393
C2	C3	H10	109.393	C3	C2	H7	110.427
C3	C2	H8	110.427	C3	C4	C5	112.873
C3	C4	H11	109.251	C3	C4	H12	109.251
C4	C3	H9	109.525	C4	C3	H10	109.525
C4	C5	H13	111.334	C4	C5	H14	111.181
C4	C5	H15	111.181	C5	C4	H11	109.551
C5	C4	H12	109.551	H7	C2	H8	108.774
H9	C3	H10	106.477	H11	C4	H12	106.140
H13	C5	H14	107.701	H13	C5	H15	107.701
H14	C5	H15	107.560

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.144
2	C	0.431
3	C	0.748
4	C	0.797
5	C	0.566
6	H	0.084
7	H	-0.319
8	H	-0.319
9	H	-0.386
10	H	-0.386
11	H	-0.382
12	H	-0.382
13	H	-0.213
14	H	-0.190
15	H	-0.190

	x	y	z	Total
	-1.732	0.391	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	11.581	-1.786	0.000
y	-1.786	13.613	0.000
z	0.000	0.000	9.829

<r²>	266.342
(<r²>)^1/2	16.320

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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