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	hartrees
Energy at 0K	-556.323206
Energy at 298.15K
HF Energy	-556.323206
Nuclear repulsion energy	223.152534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3017	32.37
2	A'	3075	2957	33.96
3	A'	3051	2933	48.75
4	A'	3048	2931	11.52
5	A'	3042	2925	6.20
6	A'	2712	2608	3.70
7	A'	1483	1426	7.61
8	A'	1470	1413	0.93
9	A'	1464	1408	1.68
10	A'	1459	1403	1.49
11	A'	1396	1343	4.75
12	A'	1386	1332	2.94
13	A'	1320	1269	6.71
14	A'	1231	1184	17.05
15	A'	1139	1095	1.53
16	A'	1095	1053	0.25
17	A'	1058	1018	0.24
18	A'	929	893	2.01
19	A'	854	821	1.30
20	A'	762	732	3.96
21	A'	392	377	0.67
22	A'	324	311	0.78
23	A'	154	148	1.26
24	A"	3139	3019	26.48
25	A"	3130	3010	35.25
26	A"	3098	2979	15.94
27	A"	3075	2957	1.30
28	A"	1471	1414	7.99
29	A"	1318	1268	0.38
30	A"	1293	1244	0.54
31	A"	1215	1168	0.53
32	A"	1064	1023	0.92
33	A"	917	882	1.46
34	A"	784	754	0.00
35	A"	732	704	3.87
36	A"	246	236	0.01
37	A"	176	169	12.67
38	A"	109	105	0.74
39	A"	92	89	3.95

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.851	0.000
C2	-0.236	-0.983	0.000
C3	0.000	0.520	0.000
C4	-1.303	1.312	0.000
C5	-1.077	2.818	0.000
H6	0.892	-3.114	0.000
H7	-0.802	-1.280	0.892
H8	-0.802	-1.280	-0.892
H9	0.599	0.795	-0.882
H10	0.599	0.795	0.882
H11	-1.901	1.030	0.881
H12	-1.901	1.030	-0.881
H13	-2.029	3.365	0.000
H14	-0.510	3.134	0.887
H15	-0.510	3.134	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8329	2.7421	4.1470	5.2755	1.3540	2.4242	2.4242	2.8955	2.8955	4.4530	4.4530	6.2306	5.4041	5.4041
C2	1.8329		1.5209	2.5315	3.8934	2.4110	1.0977	1.0977	2.1529	2.1529	2.7568	2.7568	4.7035	4.2208	4.2208
C3	2.7421	1.5209		1.5253	2.5387	3.7415	2.1629	2.1629	1.1014	1.1014	2.1564	2.1564	3.4951	2.8079	2.8079
C4	4.1470	2.5315	1.5253		1.5228	4.9408	2.7873	2.7873	2.1597	2.1597	1.1016	1.1016	2.1774	2.1761	2.1761
C5	5.2755	3.8934	2.5387	1.5228		6.2507	4.2036	4.2036	2.7719	2.7719	2.1574	2.1574	1.0982	1.0995	1.0995
H6	1.3540	2.4110	3.7415	4.9408	6.2507		2.6511	2.6511	4.0177	4.0177	5.0741	5.0741	7.1073	6.4649	6.4649
H7	2.4242	1.0977	2.1629	2.7873	4.2036	2.6511		1.7844	3.0686	2.5034	2.5580	3.1124	4.8869	4.4242	4.7687
H8	2.4242	1.0977	2.1629	2.7873	4.2036	2.6511	1.7844		2.5034	3.0686	3.1124	2.5580	4.8869	4.7687	4.4242
H9	2.8955	2.1529	1.1014	2.1597	2.7719	4.0177	3.0686	2.5034		1.7649	3.0682	2.5109	3.7808	3.1362	2.5892
H10	2.8955	2.1529	1.1014	2.1597	2.7719	4.0177	2.5034	3.0686	1.7649		2.5109	3.0682	3.7808	2.5892	3.1362
H11	4.4530	2.7568	2.1564	1.1016	2.1574	5.0741	2.5580	3.1124	3.0682	2.5109		1.7617	2.4993	2.5230	3.0808
H12	4.4530	2.7568	2.1564	1.1016	2.1574	5.0741	3.1124	2.5580	2.5109	3.0682	1.7617		2.4993	3.0808	2.5230
H13	6.2306	4.7035	3.4951	2.1774	1.0982	7.1073	4.8869	4.8869	3.7808	3.7808	2.4993	2.4993		1.7749	1.7749
H14	5.4041	4.2208	2.8079	2.1761	1.0995	6.4649	4.4242	4.7687	3.1362	2.5892	2.5230	3.0808	1.7749		1.7745
H15	5.4041	4.2208	2.8079	2.1761	1.0995	6.4649	4.7687	4.4242	2.5892	3.1362	3.0808	2.5230	1.7749	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.339	S1	C2	H7	109.037
S1	C2	H8	109.037	C2	S1	H6	97.180
C2	C3	C4	112.407	C2	C3	H9	109.328
C2	C3	H10	109.328	C3	C2	H7	110.331
C3	C2	H8	110.331	C3	C4	C5	112.791
C3	C4	H11	109.283	C3	C4	H12	109.283
C4	C3	H9	109.555	C4	C3	H10	109.555
C4	C5	H13	111.321	C4	C5	H14	111.145
C4	C5	H15	111.145	C5	C4	H11	109.539
C5	C4	H12	109.539	H7	C2	H8	108.739
H9	C3	H10	106.493	H11	C4	H12	106.189
H13	C5	H14	107.726	H13	C5	H15	107.726
H14	C5	H15	107.602

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

using model chemistry: PBE1PBE/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	0.175
2	C	0.271
3	C	0.529
4	C	0.549
5	C	0.437
6	H	0.099
7	H	-0.248
8	H	-0.248
9	H	-0.298
10	H	-0.298
11	H	-0.291
12	H	-0.291
13	H	-0.138
14	H	-0.125
15	H	-0.125

	x	y	z	Total
	-1.766	0.349	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	11.018	-1.643	0.000
y	-1.643	12.838	0.000
z	0.000	0.000	9.377

<r²>	262.403
(<r²>)^1/2	16.199

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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