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	hartrees
Energy at 0K	-555.663730
Energy at 298.15K
HF Energy	-554.836293
Nuclear repulsion energy	223.965446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3022	19.77
2	A'	3124	2950	22.44
3	A'	3105	2932	29.11
4	A'	3102	2930	10.84
5	A'	3094	2922	0.88
6	A'	2785	2630	1.79
7	A'	1539	1454	4.26
8	A'	1526	1441	1.53
9	A'	1514	1430	0.45
10	A'	1510	1426	2.48
11	A'	1433	1353	2.20
12	A'	1407	1329	3.62
13	A'	1346	1272	7.84
14	A'	1263	1193	20.44
15	A'	1154	1090	2.09
16	A'	1103	1041	0.23
17	A'	1064	1005	0.23
18	A'	944	891	2.37
19	A'	866	818	1.45
20	A'	781	738	2.32
21	A'	392	370	0.79
22	A'	325	307	0.78
23	A'	151	143	1.30
24	A"	3198	3020	32.04
25	A"	3192	3015	4.91
26	A"	3160	2985	11.74
27	A"	3141	2967	0.72
28	A"	1531	1446	6.65
29	A"	1347	1272	0.19
30	A"	1323	1250	0.70
31	A"	1246	1177	0.57
32	A"	1092	1031	0.92
33	A"	936	884	1.61
34	A"	801	756	0.00
35	A"	748	707	3.91
36	A"	258	244	0.07
37	A"	203	192	17.36
38	A"	115	108	1.63
39	A"	99	93	3.40

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.829	0.000
C2	-0.230	-0.989	0.000
C3	0.000	0.518	0.000
C4	-1.316	1.293	0.000
C5	-1.090	2.803	0.000
H6	0.923	-3.083	0.000
H7	-0.792	-1.285	0.887
H8	-0.792	-1.285	-0.887
H9	0.591	0.795	-0.879
H10	0.591	0.795	0.879
H11	-1.904	1.007	0.877
H12	-1.904	1.007	-0.877
H13	-2.036	3.347	0.000
H14	-0.525	3.112	0.882
H15	-0.525	3.112	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8225	2.7266	4.1297	5.2530	1.3368	2.4150	2.4150	2.8799	2.8799	4.4325	4.4325	6.2058	5.3711	5.3711
C2	1.8225		1.5240	2.5268	3.8877	2.3907	1.0911	1.0911	2.1511	2.1511	2.7487	2.7487	4.6968	4.2043	4.2043
C3	2.7266	1.5240		1.5270	2.5315	3.7173	2.1597	2.1597	1.0946	1.0946	2.1529	2.1529	3.4855	2.7893	2.7893
C4	4.1297	2.5268	1.5270		1.5263	4.9153	2.7760	2.7760	2.1576	2.1576	1.0943	1.0943	2.1766	2.1699	2.1699
C5	5.2530	3.8877	2.5315	1.5263		6.2204	4.1932	4.1932	2.7621	2.7621	2.1578	2.1578	1.0910	1.0917	1.0917
H6	1.3368	2.3907	3.7173	4.9153	6.2204		2.6384	2.6384	3.9902	3.9902	5.0487	5.0487	7.0781	6.4225	6.4225
H7	2.4150	1.0911	2.1597	2.7760	4.1932	2.6384		1.7738	3.0588	2.4978	2.5474	3.0984	4.8773	4.4045	4.7463
H8	2.4150	1.0911	2.1597	2.7760	4.1932	2.6384	1.7738		2.4978	3.0588	3.0984	2.5474	4.8773	4.7463	4.4045
H9	2.8799	2.1511	1.0946	2.1576	2.7621	3.9902	3.0588	2.4978		1.7574	3.0584	2.5043	3.7663	3.1163	2.5715
H10	2.8799	2.1511	1.0946	2.1576	2.7621	3.9902	2.4978	3.0588	1.7574		2.5043	3.0584	3.7663	2.5715	3.1163
H11	4.4325	2.7487	2.1529	1.0943	2.1578	5.0487	2.5474	3.0984	3.0584	2.5043		1.7540	2.5025	2.5161	3.0698
H12	4.4325	2.7487	2.1529	1.0943	2.1578	5.0487	3.0984	2.5474	2.5043	3.0584	1.7540		2.5025	3.0698	2.5161
H13	6.2058	4.6968	3.4855	2.1766	1.0910	7.0781	4.8773	4.8773	3.7663	3.7663	2.5025	2.5025		1.7646	1.7646
H14	5.3711	4.2043	2.7893	2.1699	1.0917	6.4225	4.4045	4.7463	3.1163	2.5715	2.5161	3.0698	1.7646		1.7633
H15	5.3711	4.2043	2.7893	2.1699	1.0917	6.4225	4.7463	4.4045	2.5715	3.1163	3.0698	2.5161	1.7646	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.800	S1	C2	H7	109.389
S1	C2	H8	109.389	C2	S1	H6	97.156
C2	C3	C4	111.828	C2	C3	H9	109.372
C2	C3	H10	109.372	C3	C2	H7	110.249
C3	C2	H8	110.249	C3	C4	C5	112.019
C3	C4	H11	109.319	C3	C4	H12	109.319
C4	C3	H9	109.673	C4	C3	H10	109.673
C4	C5	H13	111.456	C4	C5	H14	110.872
C4	C5	H15	110.872	C5	C4	H11	109.753
C5	C4	H12	109.753	H7	C2	H8	108.749
H9	C3	H10	106.791	H11	C4	H12	106.524
H13	C5	H14	107.888	H13	C5	H15	107.888
H14	C5	H15	107.713

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

using model chemistry: MP2/6-31G(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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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