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	hartrees
Energy at 0K	-556.237438
Energy at 298.15K
HF Energy	-556.237438
Nuclear repulsion energy	221.364788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3035	28.73
2	A'	2977	2959	40.06
3	A'	2967	2949	33.49
4	A'	2957	2940	25.83
5	A'	2950	2933	5.64
6	A'	2602	2587	9.82
7	A'	1434	1426	4.09
8	A'	1422	1414	0.76
9	A'	1413	1405	1.35
10	A'	1410	1401	0.18
11	A'	1348	1340	1.36
12	A'	1335	1328	5.46
13	A'	1273	1265	4.86
14	A'	1189	1182	25.26
15	A'	1101	1094	1.03
16	A'	1060	1054	0.35
17	A'	1024	1018	0.22
18	A'	901	896	2.23
19	A'	824	819	0.96
20	A'	728	724	3.94
21	A'	380	377	0.65
22	A'	310	309	0.87
23	A'	146	145	1.18
24	A"	3045	3027	48.99
25	A"	3036	3018	17.99
26	A"	3003	2986	16.68
27	A"	2981	2964	1.81
28	A"	1421	1413	6.77
29	A"	1276	1269	0.23
30	A"	1252	1245	0.60
31	A"	1175	1169	0.78
32	A"	1025	1019	0.84
33	A"	888	883	1.98
34	A"	768	763	0.01
35	A"	727	723	4.67
36	A"	249	248	0.02
37	A"	193	192	15.61
38	A"	114	113	1.77
39	A"	94	94	1.67

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.872	0.000
C2	-0.241	-0.987	0.000
C3	0.000	0.524	0.000
C4	-1.306	1.330	0.000
C5	-1.074	2.843	0.000
H6	0.868	-3.139	0.000
H7	-0.818	-1.287	0.899
H8	-0.818	-1.287	-0.899
H9	0.608	0.799	-0.890
H10	0.608	0.799	0.890
H11	-1.913	1.044	0.888
H12	-1.913	1.044	-0.888
H13	-2.031	3.402	0.000
H14	-0.498	3.162	0.894
H15	-0.498	3.162	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8494	2.7664	4.1814	5.3168	1.3671	2.4482	2.4482	2.9204	2.9204	4.4898	4.4898	6.2827	5.4484	5.4484
C2	1.8494		1.5299	2.5500	3.9197	2.4207	1.1096	1.1096	2.1690	2.1690	2.7770	2.7770	4.7403	4.2525	4.2525
C3	2.7664	1.5299		1.5349	2.5558	3.7639	2.1809	2.1809	1.1127	1.1127	2.1725	2.1725	3.5228	2.8302	2.8302
C4	4.1814	2.5500	1.5349		1.5312	4.9694	2.8099	2.8099	2.1769	2.1769	1.1129	1.1129	2.1955	2.1933	2.1933
C5	5.3168	3.9197	2.5558	1.5312		6.2891	4.2348	4.2348	2.7925	2.7925	2.1746	2.1746	1.1085	1.1101	1.1101
H6	1.3671	2.4207	3.7639	4.9694	6.2891		2.6607	2.6607	4.0456	4.0456	5.1012	5.1012	7.1546	6.5092	6.5092
H7	2.4482	1.1096	2.1809	2.8099	4.2348	2.6607		1.7985	3.0965	2.5272	2.5760	3.1355	4.9266	4.4609	4.8079
H8	2.4482	1.1096	2.1809	2.8099	4.2348	2.6607	1.7985		2.5272	3.0965	3.1355	2.5760	4.9266	4.8079	4.4609
H9	2.9204	2.1690	1.1127	2.1769	2.7925	4.0456	3.0965	2.5272		1.7800	3.0950	2.5332	3.8121	3.1610	2.6093
H10	2.9204	2.1690	1.1127	2.1769	2.7925	4.0456	2.5272	3.0965	1.7800		2.5332	3.0950	3.8121	2.6093	3.1610
H11	4.4898	2.7770	2.1725	1.1129	2.1746	5.1012	2.5760	3.1355	3.0950	2.5332		1.7765	2.5224	2.5469	3.1087
H12	4.4898	2.7770	2.1725	1.1129	2.1746	5.1012	3.1355	2.5760	2.5332	3.0950	1.7765		2.5224	3.1087	2.5469
H13	6.2827	4.7403	3.5228	2.1955	1.1085	7.1546	4.9266	4.9266	3.8121	3.8121	2.5224	2.5224		1.7904	1.7904
H14	5.4484	4.2525	2.8302	2.1933	1.1101	6.5092	4.4609	4.8079	3.1610	2.6093	2.5469	3.1087	1.7904		1.7885
H15	5.4484	4.2525	2.8302	2.1933	1.1101	6.5092	4.8079	4.4609	2.6093	3.1610	3.1087	2.5469	1.7904	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.530	S1	C2	H7	109.084
S1	C2	H8	109.084	C2	S1	H6	96.477
C2	C3	C4	112.617	C2	C3	H9	109.310
C2	C3	H10	109.310	C3	C2	H7	110.419
C3	C2	H8	110.419	C3	C4	C5	112.938
C3	C4	H11	109.228	C3	C4	H12	109.228
C4	C3	H9	109.586	C4	C3	H10	109.586
C4	C5	H13	111.553	C4	C5	H14	111.278
C4	C5	H15	111.278	C5	C4	H11	109.649
C5	C4	H12	109.649	H7	C2	H8	108.272
H9	C3	H10	106.230	H11	C4	H12	105.904
H13	C5	H14	107.600	H13	C5	H15	107.600
H14	C5	H15	107.323

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

using model chemistry: PBEPBEultrafine/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	-0.114
2	C	-0.141
3	C	-0.038
4	C	-0.076
5	C	-0.049
6	H	0.083
7	H	0.060
8	H	0.060
9	H	0.035
10	H	0.035
11	H	0.024
12	H	0.024
13	H	0.029
14	H	0.034
15	H	0.034

	x	y	z	Total
	-1.617	0.212	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	9.585	-1.544	0.000
y	-1.544	11.679	0.000
z	0.000	0.000	7.397

<r²>	265.771
(<r²>)^1/2	16.302

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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