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	hartrees
Energy at 0K	-556.679576
Energy at 298.15K
HF Energy	-556.679576
Nuclear repulsion energy	221.804069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3009	38.44
2	A'	3056	2965	35.37
3	A'	3029	2939	50.48
4	A'	3025	2936	11.24
5	A'	3018	2928	10.04
6	A'	2665	2586	5.41
7	A'	1488	1444	5.98
8	A'	1474	1430	0.51
9	A'	1467	1424	2.09
10	A'	1462	1419	1.36
11	A'	1394	1353	2.17
12	A'	1383	1342	4.16
13	A'	1323	1284	6.59
14	A'	1236	1199	21.69
15	A'	1126	1093	1.28
16	A'	1069	1038	0.45
17	A'	1033	1003	0.19
18	A'	920	893	1.40
19	A'	842	817	0.80
20	A'	730	708	5.63
21	A'	391	380	0.71
22	A'	319	310	0.85
23	A'	155	150	1.23
24	A"	3112	3020	25.72
25	A"	3095	3003	47.89
26	A"	3067	2976	15.93
27	A"	3044	2954	2.10
28	A"	1474	1430	6.96
29	A"	1319	1280	0.36
30	A"	1295	1256	0.60
31	A"	1217	1181	0.42
32	A"	1063	1031	0.97
33	A"	919	892	1.34
34	A"	786	763	0.02
35	A"	731	709	3.18
36	A"	243	236	0.02
37	A"	188	182	12.62
38	A"	109	106	0.48
39	A"	92	89	2.64

Atom	x (Å)	y (Å)	z (Å)
S1	1.386	-1.872	0.000
C2	-0.240	-0.984	0.000
C3	0.000	0.526	0.000
C4	-1.309	1.327	0.000
C5	-1.080	2.841	0.000
H6	0.888	-3.134	0.000
H7	-0.806	-1.282	0.892
H8	-0.806	-1.282	-0.892
H9	0.598	0.800	-0.883
H10	0.598	0.800	0.883
H11	-1.907	1.046	0.882
H12	-1.907	1.046	-0.882
H13	-2.034	3.386	0.000
H14	-0.513	3.157	0.888
H15	-0.513	3.157	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8527	2.7695	4.1823	5.3191	1.3567	2.4387	2.4387	2.9224	2.9224	4.4875	4.4875	6.2726	5.4484	5.4484
C2	1.8527		1.5289	2.5457	3.9162	2.4278	1.0973	1.0973	2.1601	2.1601	2.7709	2.7709	4.7242	4.2440	4.2440
C3	2.7695	1.5289		1.5342	2.5547	3.7658	2.1707	2.1707	1.1012	1.1012	2.1645	2.1645	3.5099	2.8240	2.8240
C4	4.1823	2.5457	1.5342		1.5316	4.9719	2.8021	2.8021	2.1664	2.1664	1.1017	1.1017	2.1837	2.1845	2.1845
C5	5.3191	3.9162	2.5547	1.5316		6.2906	4.2270	4.2270	2.7859	2.7859	2.1639	2.1639	1.0988	1.0999	1.0999
H6	1.3567	2.4278	3.7658	4.9719	6.2906		2.6635	2.6635	4.0423	4.0423	5.1051	5.1051	7.1449	6.5058	6.5058
H7	2.4387	1.0973	2.1707	2.8021	4.2270	2.6635		1.7839	3.0750	2.5111	2.5754	3.1270	4.9087	4.4484	4.7913
H8	2.4387	1.0973	2.1707	2.8021	4.2270	2.6635	1.7839		2.5111	3.0750	3.1270	2.5754	4.9087	4.7913	4.4484
H9	2.9224	2.1601	1.1012	2.1664	2.7859	4.0423	3.0750	2.5111		1.7659	3.0742	2.5174	3.7943	3.1506	2.6057
H10	2.9224	2.1601	1.1012	2.1664	2.7859	4.0423	2.5111	3.0750	1.7659		2.5174	3.0742	3.7943	2.6057	3.1506
H11	4.4875	2.7709	2.1645	1.1017	2.1639	5.1051	2.5754	3.1270	3.0742	2.5174		1.7631	2.5038	2.5295	3.0870
H12	4.4875	2.7709	2.1645	1.1017	2.1639	5.1051	3.1270	2.5754	2.5174	3.0742	1.7631		2.5038	3.0870	2.5295
H13	6.2726	4.7242	3.5099	2.1837	1.0988	7.1449	4.9087	4.9087	3.7943	3.7943	2.5038	2.5038		1.7761	1.7761
H14	5.4484	4.2440	2.8240	2.1845	1.0999	6.5058	4.4484	4.7913	3.1506	2.6057	2.5295	3.0870	1.7761		1.7761
H15	5.4484	4.2440	2.8240	2.1845	1.0999	6.5058	4.7913	4.4484	2.6057	3.1506	3.0870	2.5295	1.7761	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.596	S1	C2	H7	108.806
S1	C2	H8	108.806	C2	S1	H6	97.095
C2	C3	C4	112.421	C2	C3	H9	109.351
C2	C3	H10	109.351	C3	C2	H7	110.420
C3	C2	H8	110.420	C3	C4	C5	112.873
C3	C4	H11	109.303	C3	C4	H12	109.303
C4	C3	H9	109.473	C4	C3	H10	109.473
C4	C5	H13	111.166	C4	C5	H14	111.162
C4	C5	H15	111.162	C5	C4	H11	109.429
C5	C4	H12	109.429	H7	C2	H8	108.754
H9	C3	H10	106.602	H11	C4	H12	106.291
H13	C5	H14	107.752	H13	C5	H15	107.752
H14	C5	H15	107.679

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

using model chemistry: B3LYP/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	0.239
2	C	0.631
3	C	0.862
4	C	0.967
5	C	0.832
6	H	-0.004
7	H	-0.413
8	H	-0.413
9	H	-0.474
10	H	-0.474
11	H	-0.468
12	H	-0.468
13	H	-0.277
14	H	-0.269
15	H	-0.269

	x	y	z	Total
	-1.746	0.386	0.000	1.788
CHELPG
AIM
ESP

	x	y	z
x	11.210	-1.714	0.000
y	-1.714	13.087	0.000
z	0.000	0.000	9.511

<r²>	266.220
(<r²>)^1/2	16.316

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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