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	hartrees
Energy at 0K	-554.855201
Energy at 298.15K
HF Energy	-554.855201
Nuclear repulsion energy	223.554302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3238	2928	77.07
2	A'	3221	2913	44.80
3	A'	3184	2880	42.49
4	A'	3176	2872	18.76
5	A'	3168	2865	39.25
6	A'	2829	2558	18.73
7	A'	1644	1487	4.89
8	A'	1633	1477	1.94
9	A'	1626	1470	2.49
10	A'	1622	1467	0.33
11	A'	1554	1405	2.44
12	A'	1542	1394	7.06
13	A'	1473	1332	16.70
14	A'	1384	1252	33.70
15	A'	1227	1110	2.12	8.81	0.22	0.36
16	A'	1135	1027	0.68
17	A'	1102	997	0.27
18	A'	1002	906	2.28
19	A'	922	833	1.83
20	A'	798	722	6.86
21	A'	418	378	0.80
22	A'	344	311	1.11
23	A'	164	149	1.58
24	A"	3272	2959	53.58
25	A"	3236	2927	101.53
26	A"	3215	2908	6.40
27	A"	3187	2882	5.60
28	A"	1632	1476	7.17
29	A"	1456	1317	0.08
30	A"	1429	1293	1.62
31	A"	1343	1215	0.67
32	A"	1184	1070	2.96
33	A"	1005	909	2.02
34	A"	854	773	0.29
35	A"	789	714	2.99
36	A"	263	238	0.04
37	A"	201	181	21.20
38	A"	118	107	2.28
39	A"	101	91	4.46

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.846	0.000
C2	-0.219	-0.985	0.000
C3	0.000	0.525	0.000
C4	-1.317	1.302	0.000
C5	-1.109	2.815	0.000
H6	0.930	-3.094	0.000
H7	-0.776	-1.285	0.878
H8	-0.776	-1.285	-0.878
H9	0.587	0.803	-0.871
H10	0.587	0.803	0.871
H11	-1.905	1.019	0.870
H12	-1.905	1.019	-0.870
H13	-2.057	3.341	0.000
H14	-0.554	3.137	0.876
H15	-0.554	3.137	-0.876

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8280	2.7504	4.1546	5.2900	1.3314	2.4063	2.4063	2.9030	2.9030	4.4549	4.4549	6.2303	5.4212	5.4212
C2	1.8280		1.5257	2.5371	3.9023	2.4018	1.0818	1.0818	2.1461	2.1461	2.7594	2.7594	4.7005	4.2268	4.2268
C3	2.7504	1.5257		1.5295	2.5439	3.7368	2.1560	2.1560	1.0866	1.0866	2.1520	2.1520	3.4875	2.8098	2.8098
C4	4.1546	2.5371	1.5295		1.5268	4.9373	2.7852	2.7852	2.1530	2.1530	1.0876	1.0876	2.1692	2.1715	2.1715
C5	5.2900	3.9023	2.5439	1.5268		6.2506	4.2058	4.2058	2.7715	2.7715	2.1487	2.1487	1.0847	1.0858	1.0858
H6	1.3314	2.4018	3.7368	4.9373	6.2506		2.6365	2.6365	4.0082	4.0082	5.0704	5.0704	7.0948	6.4647	6.4647
H7	2.4063	1.0818	2.1560	2.7852	4.2058	2.6365		1.7552	3.0457	2.4938	2.5657	3.1042	4.8801	4.4272	4.7619
H8	2.4063	1.0818	2.1560	2.7852	4.2058	2.6365	1.7552		2.4938	3.0457	3.1042	2.5657	4.8801	4.7619	4.4272
H9	2.9030	2.1461	1.0866	2.1530	2.7715	4.0082	3.0457	2.4938		1.7417	3.0480	2.5022	3.7674	3.1304	2.5976
H10	2.9030	2.1461	1.0866	2.1530	2.7715	4.0082	2.4938	3.0457	1.7417		2.5022	3.0480	3.7674	2.5976	3.1304
H11	4.4549	2.7594	2.1520	1.0876	2.1487	5.0704	2.5657	3.1042	3.0480	2.5022		1.7396	2.4849	2.5124	3.0595
H12	4.4549	2.7594	2.1520	1.0876	2.1487	5.0704	3.1042	2.5657	2.5022	3.0480	1.7396		2.4849	3.0595	2.5124
H13	6.2303	4.7005	3.4875	2.1692	1.0847	7.0948	4.8801	4.8801	3.7674	3.7674	2.4849	2.4849		1.7516	1.7516
H14	5.4212	4.2268	2.8098	2.1715	1.0858	6.4647	4.4272	4.7619	3.1304	2.5976	2.5124	3.0595	1.7516		1.7523
H15	5.4212	4.2268	2.8098	2.1715	1.0858	6.4647	4.7619	4.4272	2.5976	3.1304	3.0595	2.5124	1.7516	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.862	S1	C2	H7	108.857
S1	C2	H8	108.857	C2	S1	H6	97.726
C2	C3	C4	112.284	C2	C3	H9	109.326
C2	C3	H10	109.326	C3	C2	H7	110.396
C3	C2	H8	110.396	C3	C4	C5	112.684
C3	C4	H11	109.465	C3	C4	H12	109.465
C4	C3	H9	109.605	C4	C3	H10	109.605
C4	C5	H13	111.198	C4	C5	H14	111.317
C4	C5	H15	111.317	C5	C4	H11	109.403
C5	C4	H12	109.403	H7	C2	H8	108.430
H9	C3	H10	106.527	H11	C4	H12	106.215
H13	C5	H14	107.614	H13	C5	H15	107.614
H14	C5	H15	107.591

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

using model chemistry: HF/6-311G*

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	-0.112
2	C	-0.544
3	C	-0.418
4	C	-0.398
5	C	-0.613
6	H	0.133
7	H	0.239
8	H	0.239
9	H	0.221
10	H	0.221
11	H	0.202
12	H	0.202
13	H	0.212
14	H	0.208
15	H	0.208

	x	y	z	Total
	-1.973	0.215	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	9.162	-1.390	0.000
y	-1.390	10.406	0.000
z	0.000	0.000	7.085

<r²>	263.321
(<r²>)^1/2	16.227

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

using model chemistry: HF/6-311G*

States and conformations

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