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	hartrees
Energy at 0K	-555.393374
Energy at 298.15K
HF Energy	-554.805104
Nuclear repulsion energy	223.895021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	2989	36.84
2	A'	3190	2946	32.59
3	A'	3159	2918	37.60
4	A'	3156	2915	10.59
5	A'	3148	2908	16.21
6	A'	2842	2625	24.53
7	A'	1608	1486	4.46
8	A'	1596	1474	1.57
9	A'	1590	1469	3.64
10	A'	1587	1466	0.33
11	A'	1516	1401	3.12
12	A'	1502	1387	5.94
13	A'	1433	1324	13.15
14	A'	1344	1242	20.34
15	A'	1205	1113	2.31
16	A'	1138	1051	0.48
17	A'	1101	1017	0.29
18	A'	988	913	3.25
19	A'	911	841	2.01
20	A'	807	745	2.79
21	A'	411	379	0.94
22	A'	340	315	0.89
23	A'	162	149	1.54
24	A"	3247	2999	33.72
25	A"	3233	2986	42.34
26	A"	3203	2959	15.89
27	A"	3181	2938	3.54
28	A"	1595	1473	6.99
29	A"	1409	1302	0.14
30	A"	1388	1282	1.03
31	A"	1311	1211	0.39
32	A"	1156	1068	1.12
33	A"	985	910	1.44
34	A"	839	775	0.01
35	A"	774	715	3.36
36	A"	261	241	0.05
37	A"	195	180	19.35
38	A"	117	108	2.16
39	A"	102	94	4.33

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.837	0.000
C2	-0.218	-0.984	0.000
C3	0.000	0.523	0.000
C4	-1.315	1.296	0.000
C5	-1.105	2.805	0.000
H6	0.919	-3.087	0.000
H7	-0.783	-1.278	0.882
H8	-0.783	-1.278	-0.882
H9	0.588	0.804	-0.876
H10	0.588	0.804	0.876
H11	-1.903	1.009	0.874
H12	-1.903	1.009	-0.874
H13	-2.056	3.336	0.000
H14	-0.546	3.122	0.880
H15	-0.546	3.122	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8218	2.7398	4.1402	5.2709	1.3354	2.4121	2.4121	2.8960	2.8960	4.4404	4.4404	6.2166	5.3961	5.3961
C2	1.8218		1.5227	2.5299	3.8914	2.3907	1.0878	1.0878	2.1479	2.1479	2.7520	2.7520	4.6946	4.2117	4.2117
C3	2.7398	1.5227		1.5256	2.5355	3.7248	2.1530	2.1530	1.0916	1.0916	2.1501	2.1501	3.4843	2.7975	2.7975
C4	4.1402	2.5299	1.5256		1.5239	4.9192	2.7724	2.7724	2.1522	2.1522	1.0921	1.0921	2.1706	2.1682	2.1682
C5	5.2709	3.8914	2.5355	1.5239		6.2297	4.1898	4.1898	2.7638	2.7638	2.1515	2.1515	1.0891	1.0899	1.0899
H6	1.3354	2.3907	3.7248	4.9192	6.2297		2.6355	2.6355	4.0014	4.0014	5.0499	5.0499	7.0783	6.4392	6.4392
H7	2.4121	1.0878	2.1530	2.7724	4.1898	2.6355		1.7636	3.0503	2.4931	2.5464	3.0933	4.8672	4.4063	4.7456
H8	2.4121	1.0878	2.1530	2.7724	4.1898	2.6355	1.7636		2.4931	3.0503	3.0933	2.5464	4.8672	4.7456	4.4063
H9	2.8960	2.1479	1.0916	2.1522	2.7638	4.0014	3.0503	2.4931		1.7512	3.0515	2.4999	3.7643	3.1211	2.5803
H10	2.8960	2.1479	1.0916	2.1522	2.7638	4.0014	2.4931	3.0503	1.7512		2.4999	3.0515	3.7643	2.5803	3.1211
H11	4.4404	2.7520	2.1501	1.0921	2.1515	5.0499	2.5464	3.0933	3.0515	2.4999		1.7486	2.4909	2.5116	3.0638
H12	4.4404	2.7520	2.1501	1.0921	2.1515	5.0499	3.0933	2.5464	2.4999	3.0515	1.7486		2.4909	3.0638	2.5116
H13	6.2166	4.6946	3.4843	2.1706	1.0891	7.0783	4.8672	4.8672	3.7643	3.7643	2.4909	2.4909		1.7611	1.7611
H14	5.3961	4.2117	2.7975	2.1682	1.0899	6.4392	4.4063	4.7456	3.1211	2.5803	2.5116	3.0638	1.7611		1.7607
H15	5.3961	4.2117	2.7975	2.1682	1.0899	6.4392	4.7456	4.4063	2.5803	3.1211	3.0638	2.5116	1.7611	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.684	S1	C2	H7	109.392
S1	C2	H8	109.392	C2	S1	H6	97.237
C2	C3	C4	112.188	C2	C3	H9	109.385
C2	C3	H10	109.385	C3	C2	H7	110.013
C3	C2	H8	110.013	C3	C4	C5	112.500
C3	C4	H11	109.331	C3	C4	H12	109.331
C4	C3	H9	109.527	C4	C3	H10	109.527
C4	C5	H13	111.243	C4	C5	H14	111.007
C4	C5	H15	111.007	C5	C4	H11	109.558
C5	C4	H12	109.558	H7	C2	H8	108.323
H9	C3	H10	106.675	H11	C4	H12	106.376
H13	C5	H14	107.841	H13	C5	H15	107.841
H14	C5	H15	107.748

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

using model chemistry: CID/6-31G*

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

using model chemistry: CID/6-31G*

States and conformations

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