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	hartrees
Energy at 0K	-556.667056
Energy at 298.15K
HF Energy	-556.667056
Nuclear repulsion energy	223.728630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2992	34.82
2	A'	3074	2939	32.08
3	A'	3048	2913	37.83
4	A'	3042	2909	30.12
5	A'	3035	2901	3.55
6	A'	2765	2644	5.08
7	A'	1512	1445	7.86
8	A'	1501	1435	2.35
9	A'	1491	1426	1.12
10	A'	1490	1424	1.17
11	A'	1425	1362	3.37
12	A'	1416	1353	2.88
13	A'	1353	1293	6.13
14	A'	1266	1211	16.77
15	A'	1146	1096	2.24
16	A'	1085	1037	0.43
17	A'	1048	1002	0.16
18	A'	940	899	1.93
19	A'	859	821	1.26
20	A'	761	727	3.33
21	A'	398	380	0.71
22	A'	326	311	0.75
23	A'	154	147	1.33
24	A"	3129	2991	28.18
25	A"	3117	2980	41.41
26	A"	3085	2950	18.32
27	A"	3063	2928	1.10
28	A"	1504	1438	7.96
29	A"	1346	1287	0.23
30	A"	1319	1261	0.71
31	A"	1237	1183	0.57
32	A"	1087	1039	0.78
33	A"	937	896	1.48
34	A"	797	762	0.00
35	A"	739	706	3.87
36	A"	239	228	0.06
37	A"	189	181	15.41
38	A"	109	104	0.54
39	A"	87	83	3.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.845	0.000
C2	-0.230	-0.984	0.000
C3	0.000	0.521	0.000
C4	-1.307	1.306	0.000
C5	-1.084	2.813	0.000
H6	0.901	-3.098	0.000
H7	-0.792	-1.279	0.885
H8	-0.792	-1.279	-0.885
H9	0.592	0.798	-0.877
H10	0.592	0.798	0.877
H11	-1.898	1.023	0.875
H12	-1.898	1.023	-0.875
H13	-2.031	3.353	0.000
H14	-0.521	3.125	0.881
H15	-0.521	3.125	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8267	2.7395	4.1426	5.2706	1.3414	2.4134	2.4134	2.8942	2.8942	4.4439	4.4439	6.2182	5.3942	5.3942
C2	1.8267		1.5216	2.5310	3.8918	2.3974	1.0891	1.0891	2.1485	2.1485	2.7528	2.7528	4.6961	4.2121	4.2121
C3	2.7395	1.5216		1.5255	2.5361	3.7288	2.1561	2.1561	1.0933	1.0933	2.1499	2.1499	3.4854	2.7983	2.7983
C4	4.1426	2.5310	1.5255		1.5232	4.9268	2.7811	2.7811	2.1527	2.1527	1.0933	1.0933	2.1709	2.1684	2.1684
C5	5.2706	3.8918	2.5361	1.5232		6.2354	4.1972	4.1972	2.7640	2.7640	2.1524	2.1524	1.0898	1.0912	1.0912
H6	1.3414	2.3974	3.7288	4.9268	6.2354		2.6372	2.6372	4.0048	4.0048	5.0580	5.0580	7.0859	6.4436	6.4436
H7	2.4134	1.0891	2.1561	2.7811	4.1972	2.6372		1.7695	3.0545	2.4956	2.5545	3.1021	4.8763	4.4125	4.7527
H8	2.4134	1.0891	2.1561	2.7811	4.1972	2.6372	1.7695		2.4956	3.0545	3.1021	2.5545	4.8763	4.7527	4.4125
H9	2.8942	2.1485	1.0933	2.1527	2.7640	4.0048	3.0545	2.4956		1.7531	3.0529	2.5003	3.7653	3.1215	2.5796
H10	2.8942	2.1485	1.0933	2.1527	2.7640	4.0048	2.4956	3.0545	1.7531		2.5003	3.0529	3.7653	2.5796	3.1215
H11	4.4439	2.7528	2.1499	1.0933	2.1524	5.0580	2.5545	3.1021	3.0529	2.5003		1.7503	2.4925	2.5129	3.0658
H12	4.4439	2.7528	2.1499	1.0933	2.1524	5.0580	3.1021	2.5545	2.5003	3.0529	1.7503		2.4925	3.0658	2.5129
H13	6.2182	4.6961	3.4854	2.1709	1.0898	7.0859	4.8763	4.8763	3.7653	3.7653	2.4925	2.4925		1.7630	1.7630
H14	5.3942	4.2121	2.7983	2.1684	1.0912	6.4436	4.4125	4.7527	3.1215	2.5796	2.5129	3.0658	1.7630		1.7622
H15	5.3942	4.2121	2.7983	2.1684	1.0912	6.4436	4.7527	4.4125	2.5796	3.1215	3.0658	2.5129	1.7630	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.467	S1	C2	H7	109.093
S1	C2	H8	109.093	C2	S1	H6	97.165
C2	C3	C4	112.329	C2	C3	H9	109.404
C2	C3	H10	109.404	C3	C2	H7	110.254
C3	C2	H8	110.254	C3	C4	C5	112.581
C3	C4	H11	109.255	C3	C4	H12	109.255
C4	C3	H9	109.472	C4	C3	H10	109.472
C4	C5	H13	111.279	C4	C5	H14	110.992
C4	C5	H15	110.992	C5	C4	H11	109.602
C5	C4	H12	109.602	H7	C2	H8	108.654
H9	C3	H10	106.593	H11	C4	H12	106.351
H13	C5	H14	107.864	H13	C5	H15	107.864
H14	C5	H15	107.694

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.178
2	C	-0.171
3	C	-0.174
4	C	-0.165
5	C	-0.276
6	H	0.098
7	H	0.108
8	H	0.108
9	H	0.103
10	H	0.103
11	H	0.089
12	H	0.089
13	H	0.094
14	H	0.087
15	H	0.087

	x	y	z	Total
	-1.734	0.282	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	10.175	-1.550	0.000
y	-1.550	11.871	0.000
z	0.000	0.000	8.117

<r²>	261.358
(<r²>)^1/2	16.167

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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