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	hartrees
Energy at 0K	-556.233039
Energy at 298.15K
HF Energy	-556.233039
Nuclear repulsion energy	222.070172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3025	28.28
2	A'	2989	2958	33.54
3	A'	2975	2944	32.72
4	A'	2966	2935	20.45
5	A'	2956	2926	5.35
6	A'	2633	2606	6.78
7	A'	1461	1446	3.52
8	A'	1447	1432	0.91
9	A'	1435	1421	0.99
10	A'	1430	1415	1.41
11	A'	1360	1346	1.32
12	A'	1344	1330	4.33
13	A'	1287	1274	5.13
14	A'	1200	1188	28.33
15	A'	1103	1092	1.28
16	A'	1055	1044	0.33
17	A'	1018	1007	0.33
18	A'	903	894	2.32
19	A'	826	817	0.71
20	A'	732	724	3.85
21	A'	379	375	0.73
22	A'	310	307	0.83
23	A'	148	146	1.27
24	A"	3051	3019	54.84
25	A"	3047	3015	3.43
26	A"	3010	2979	15.19
27	A"	2987	2957	1.78
28	A"	1450	1435	6.08
29	A"	1290	1276	0.23
30	A"	1263	1250	0.58
31	A"	1188	1176	0.57
32	A"	1033	1022	0.78
33	A"	895	886	1.78
34	A"	767	759	0.00
35	A"	721	713	4.55
36	A"	244	242	0.01
37	A"	173	171	13.81
38	A"	109	108	1.32
39	A"	93	92	4.60

Atom	x (Å)	y (Å)	z (Å)
S1	1.386	-1.859	0.000
C2	-0.237	-0.992	0.000
C3	0.000	0.520	0.000
C4	-1.311	1.319	0.000
C5	-1.081	2.834	0.000
H6	0.895	-3.122	0.000
H7	-0.806	-1.293	0.894
H8	-0.806	-1.293	-0.894
H9	0.603	0.797	-0.885
H10	0.603	0.797	0.885
H11	-1.912	1.035	0.883
H12	-1.912	1.035	-0.883
H13	-2.035	3.386	0.000
H14	-0.511	3.151	0.889
H15	-0.511	3.151	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8398	2.7531	4.1679	5.3018	1.3556	2.4339	2.4339	2.9061	2.9061	4.4753	4.4753	6.2611	5.4298	5.4298
C2	1.8398		1.5308	2.5485	3.9182	2.4127	1.1018	1.1018	2.1649	2.1649	2.7737	2.7737	4.7322	4.2461	4.2461
C3	2.7531	1.5308		1.5353	2.5541	3.7511	2.1764	2.1764	1.1056	1.1056	2.1684	2.1684	3.5143	2.8234	2.8234
C4	4.1679	2.5485	1.5353		1.5324	4.9594	2.8067	2.8067	2.1723	2.1723	1.1059	1.1059	2.1893	2.1878	2.1878
C5	5.3018	3.9182	2.5541	1.5324		6.2760	4.2318	4.2318	2.7876	2.7876	2.1704	2.1704	1.1016	1.1030	1.1030
H6	1.3556	2.4127	3.7511	4.9594	6.2760		2.6537	2.6537	4.0281	4.0281	5.0934	5.0934	7.1370	6.4901	6.4901
H7	2.4339	1.1018	2.1764	2.8067	4.2318	2.6537		1.7888	3.0846	2.5199	2.5768	3.1305	4.9189	4.4534	4.7974
H8	2.4339	1.1018	2.1764	2.8067	4.2318	2.6537	1.7888		2.5199	3.0846	3.1305	2.5768	4.9189	4.7974	4.4534
H9	2.9061	2.1649	1.1056	2.1723	2.7876	4.0281	3.0846	2.5199		1.7694	3.0836	2.5264	3.8004	3.1513	2.6045
H10	2.9061	2.1649	1.1056	2.1723	2.7876	4.0281	2.5199	3.0846	1.7694		2.5264	3.0836	3.8004	2.6045	3.1513
H11	4.4753	2.7737	2.1684	1.1059	2.1704	5.0934	2.5768	3.1305	3.0836	2.5264		1.7666	2.5144	2.5385	3.0961
H12	4.4753	2.7737	2.1684	1.1059	2.1704	5.0934	3.1305	2.5768	2.5264	3.0836	1.7666		2.5144	3.0961	2.5385
H13	6.2611	4.7322	3.5143	2.1893	1.1016	7.1370	4.9189	4.9189	3.8004	3.8004	2.5144	2.5144		1.7802	1.7802
H14	5.4298	4.2461	2.8234	2.1878	1.1030	6.4901	4.4534	4.7974	3.1513	2.6045	2.5385	3.0961	1.7802		1.7787
H15	5.4298	4.2461	2.8234	2.1878	1.1030	6.4901	4.7974	4.4534	2.6045	3.1513	3.0961	2.5385	1.7802	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.192	S1	C2	H7	109.079
S1	C2	H8	109.079	C2	S1	H6	96.893
C2	C3	C4	112.444	C2	C3	H9	109.345
C2	C3	H10	109.345	C3	C2	H7	110.467
C3	C2	H8	110.467	C3	C4	C5	112.727
C3	C4	H11	109.292	C3	C4	H12	109.292
C4	C3	H9	109.607	C4	C3	H10	109.607
C4	C5	H13	111.389	C4	C5	H14	111.187
C4	C5	H15	111.187	C5	C4	H11	109.643
C5	C4	H12	109.643	H7	C2	H8	108.527
H9	C3	H10	106.305	H11	C4	H12	106.020
H13	C5	H14	107.708	H13	C5	H15	107.708
H14	C5	H15	107.476

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.282
2	C	-0.225
3	C	-0.180
4	C	-0.199
5	C	-0.412
6	H	0.164
7	H	0.139
8	H	0.139
9	H	0.125
10	H	0.125
11	H	0.111
12	H	0.111
13	H	0.126
14	H	0.129
15	H	0.129

	x	y	z	Total
	-1.779	0.332	0.000	1.810
CHELPG
AIM
ESP

	x	y	z
x	9.539	-1.632	0.000
y	-1.632	11.367	0.000
z	0.000	0.000	7.852

<r²>	264.298
(<r²>)^1/2	16.257

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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