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	hartrees
Energy at 0K	-553.944895
Energy at 298.15K
HF Energy	-553.944895
Nuclear repulsion energy	221.600481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3001	37.96
2	A'	3063	2958	37.83
3	A'	3046	2942	19.61
4	A'	3040	2936	20.89
5	A'	3035	2931	10.96
6	A'	2701	2609	23.44
7	A'	1572	1519	6.14
8	A'	1557	1503	3.47
9	A'	1547	1494	0.63
10	A'	1535	1483	3.91
11	A'	1460	1410	3.37
12	A'	1395	1347	3.08
13	A'	1365	1318	10.33
14	A'	1291	1247	22.28
15	A'	1143	1104	5.49
16	A'	1048	1012	2.66
17	A'	1015	980	1.65
18	A'	931	899	2.42
19	A'	853	824	0.78
20	A'	727	702	4.79
21	A'	387	374	0.95
22	A'	317	306	1.25
23	A'	153	148	1.52
24	A"	3122	3015	56.13
25	A"	3110	3003	27.71
26	A"	3086	2981	2.32
27	A"	3062	2957	1.52
28	A"	1569	1515	8.58
29	A"	1370	1323	0.14
30	A"	1347	1301	0.76
31	A"	1261	1218	0.89
32	A"	1109	1071	0.60
33	A"	950	918	2.91
34	A"	808	781	0.02
35	A"	752	726	6.87
36	A"	244	236	0.00
37	A"	153	147	11.56
38	A"	103	100	0.68
39	A"	85	82	13.45

Atom	x (Å)	y (Å)	z (Å)
S1	1.414	-1.845	0.000
C2	-0.229	-0.998	0.000
C3	0.000	0.530	0.000
C4	-1.343	1.298	0.000
C5	-1.117	2.828	0.000
H6	0.942	-3.107	0.000
H7	-0.790	-1.292	0.894
H8	-0.790	-1.292	-0.894
H9	0.583	0.810	-0.888
H10	0.583	0.810	0.888
H11	-1.925	1.010	0.887
H12	-1.925	1.010	-0.887
H13	-2.074	3.365	0.000
H14	-0.550	3.131	0.890
H15	-0.550	3.131	-0.890

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8480	2.7639	4.1809	5.3143	1.3474	2.4419	2.4419	2.9208	2.9208	4.4821	4.4821	6.2698	5.4237	5.4237
C2	1.8480		1.5450	2.5526	3.9279	2.4121	1.0958	1.0958	2.1723	2.1723	2.7746	2.7746	4.7375	4.2367	4.2367
C3	2.7639	1.5450		1.5470	2.5551	3.7570	2.1773	2.1773	1.0989	1.0989	2.1733	2.1733	3.5128	2.8041	2.8041
C4	4.1809	2.5526	1.5470		1.5459	4.9628	2.7952	2.7952	2.1760	2.1760	1.0995	1.0995	2.1923	2.1862	2.1862
C5	5.3143	3.9279	2.5551	1.5459		6.2821	4.2279	4.2279	2.7837	2.7837	2.1778	2.1778	1.0971	1.0977	1.0977
H6	1.3474	2.4121	3.7570	4.9628	6.2821		2.6639	2.6639	4.0330	4.0330	5.0952	5.0952	7.1405	6.4761	6.4761
H7	2.4419	1.0958	2.1773	2.7952	4.2279	2.6639		1.7887	3.0789	2.5105	2.5665	3.1240	4.9126	4.4295	4.7752
H8	2.4419	1.0958	2.1773	2.7952	4.2279	2.6639	1.7887		2.5105	3.0789	3.1240	2.5665	4.9126	4.7752	4.4295
H9	2.9208	2.1723	1.0989	2.1760	2.7837	4.0330	3.0789	2.5105		1.7764	3.0792	2.5161	3.7912	3.1356	2.5830
H10	2.9208	2.1723	1.0989	2.1760	2.7837	4.0330	2.5105	3.0789	1.7764		2.5161	3.0792	3.7912	2.5830	3.1356
H11	4.4821	2.7746	2.1733	1.0995	2.1778	5.0952	2.5665	3.1240	3.0792	2.5161		1.7736	2.5209	2.5279	3.0896
H12	4.4821	2.7746	2.1733	1.0995	2.1778	5.0952	3.1240	2.5665	2.5161	3.0792	1.7736		2.5209	3.0896	2.5279
H13	6.2698	4.7375	3.5128	2.1923	1.0971	7.1405	4.9126	4.9126	3.7912	3.7912	2.5209	2.5209		1.7794	1.7794
H14	5.4237	4.2367	2.8041	2.1862	1.0977	6.4761	4.4295	4.7752	3.1356	2.5830	2.5279	3.0896	1.7794		1.7792
H15	5.4237	4.2367	2.8041	2.1862	1.0977	6.4761	4.7752	4.4295	2.5830	3.1356	3.0896	2.5279	1.7794	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.765	S1	C2	H7	109.423
S1	C2	H8	109.423	C2	S1	H6	96.778
C2	C3	C4	111.283	C2	C3	H9	109.333
C2	C3	H10	109.333	C3	C2	H7	109.902
C3	C2	H8	109.902	C3	C4	C5	111.404
C3	C4	H11	109.243	C3	C4	H12	109.243
C4	C3	H9	109.484	C4	C3	H10	109.484
C4	C5	H13	110.948	C4	C5	H14	110.429
C4	C5	H15	110.429	C5	C4	H11	109.669
C5	C4	H12	109.669	H7	C2	H8	109.410
H9	C3	H10	107.855	H11	C4	H12	107.529
H13	C5	H14	108.339	H13	C5	H15	108.339
H14	C5	H15	108.273

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

using model chemistry: TPSSh/3-21G*

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	-0.077
2	C	-0.564
3	C	-0.415
4	C	-0.413
5	C	-0.585
6	H	0.126
7	H	0.234
8	H	0.234
9	H	0.222
10	H	0.222
11	H	0.206
12	H	0.206
13	H	0.202
14	H	0.202
15	H	0.202

	x	y	z	Total
	-1.852	0.237	0.000	1.867
CHELPG
AIM
ESP

	x	y	z
x	8.530	-1.458	0.000
y	-1.458	10.131	0.000
z	0.000	0.000	6.665

<r²>	265.290
(<r²>)^1/2	16.288

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

using model chemistry: TPSSh/3-21G*

States and conformations

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