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	hartrees
Energy at 0K	-555.682463
Energy at 298.15K
HF Energy	-554.847045
Nuclear repulsion energy	222.035545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3145	36.17
2	A'	3094	3094	28.82
3	A'	3060	3060	49.85
4	A'	3059	3059	13.41
5	A'	3052	3052	5.92
6	A'	2737	2737	5.45
7	A'	1507	1507	4.85
8	A'	1495	1495	1.55
9	A'	1487	1487	1.81
10	A'	1486	1486	0.28
11	A'	1415	1415	2.66
12	A'	1405	1405	3.40
13	A'	1339	1339	7.26
14	A'	1254	1254	19.62
15	A'	1144	1144	0.88
16	A'	1096	1096	0.18
17	A'	1057	1057	0.04
18	A'	932	932	1.46
19	A'	857	857	1.32
20	A'	759	759	3.28
21	A'	390	390	0.64
22	A'	324	324	0.73
23	A'	152	152	1.17
24	A"	3155	3155	20.18
25	A"	3137	3137	45.60
26	A"	3108	3108	18.89
27	A"	3087	3087	0.96
28	A"	1497	1497	6.28
29	A"	1331	1331	0.28
30	A"	1307	1307	0.74
31	A"	1231	1231	0.35
32	A"	1080	1080	1.11
33	A"	926	926	1.06
34	A"	791	791	0.02
35	A"	735	735	2.08
36	A"	247	247	0.02
37	A"	172	172	11.51
38	A"	108	108	1.21
39	A"	90	90	3.65

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.856	0.000
C2	-0.238	-0.990	0.000
C3	0.000	0.524	0.000
C4	-1.318	1.313	0.000
C5	-1.086	2.831	0.000
H6	0.907	-3.117	0.000
H7	-0.803	-1.287	0.895
H8	-0.803	-1.287	-0.895
H9	0.597	0.800	-0.886
H10	0.597	0.800	0.886
H11	-1.913	1.029	0.885
H12	-1.913	1.029	-0.885
H13	-2.039	3.382	0.000
H14	-0.516	3.142	0.891
H15	-0.516	3.142	-0.891

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8451	2.7566	4.1693	5.3019	1.3504	2.4369	2.4369	2.9103	2.9103	4.4751	4.4751	6.2614	5.4229	5.4229
C2	1.8451		1.5326	2.5440	3.9146	2.4156	1.0992	1.0992	2.1650	2.1650	2.7689	2.7689	4.7285	4.2360	4.2360
C3	2.7566	1.5326		1.5362	2.5506	3.7520	2.1736	2.1736	1.1038	1.1038	2.1677	2.1677	3.5112	2.8131	2.8131
C4	4.1693	2.5440	1.5362		1.5356	4.9576	2.7980	2.7980	2.1715	2.1715	1.1039	1.1039	2.1907	2.1861	2.1861
C5	5.3019	3.9146	2.5506	1.5356		6.2735	4.2241	4.2241	2.7833	2.7833	2.1713	2.1713	1.1008	1.1022	1.1022
H6	1.3504	2.4156	3.7520	4.9576	6.2735		2.6598	2.6598	4.0276	4.0276	5.0920	5.0920	7.1356	6.4799	6.4799
H7	2.4369	1.0992	2.1736	2.7980	4.2241	2.6598		1.7906	3.0802	2.5126	2.5687	3.1254	4.9120	4.4380	4.7838
H8	2.4369	1.0992	2.1736	2.7980	4.2241	2.6598	1.7906		2.5126	3.0802	3.1254	2.5687	4.9120	4.7838	4.4380
H9	2.9103	2.1650	1.1038	2.1715	2.7833	4.0276	3.0802	2.5126		1.7730	3.0808	2.5204	3.7953	3.1435	2.5930
H10	2.9103	2.1650	1.1038	2.1715	2.7833	4.0276	2.5126	3.0802	1.7730		2.5204	3.0808	3.7953	2.5930	3.1435
H11	4.4751	2.7689	2.1677	1.1039	2.1713	5.0920	2.5687	3.1254	3.0808	2.5204		1.7703	2.5166	2.5327	3.0932
H12	4.4751	2.7689	2.1677	1.1039	2.1713	5.0920	3.1254	2.5687	2.5204	3.0808	1.7703		2.5166	3.0932	2.5327
H13	6.2614	4.7285	3.5112	2.1907	1.1008	7.1356	4.9120	4.9120	3.7953	3.7953	2.5166	2.5166		1.7812	1.7812
H14	5.4229	4.2360	2.8131	2.1861	1.1022	6.4799	4.4380	4.7838	3.1435	2.5930	2.5327	3.0932	1.7812		1.7811
H15	5.4229	4.2360	2.8131	2.1861	1.1022	6.4799	4.7838	4.4380	2.5930	3.1435	3.0932	2.5327	1.7812	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.046	S1	C2	H7	109.076
S1	C2	H8	109.076	C2	S1	H6	96.994
C2	C3	C4	111.992	C2	C3	H9	109.333
C2	C3	H10	109.333	C3	C2	H7	110.273
C3	C2	H8	110.273	C3	C4	C5	112.263
C3	C4	H11	109.286	C3	C4	H12	109.286
C4	C3	H9	109.593	C4	C3	H10	109.593
C4	C5	H13	111.319	C4	C5	H14	110.876
C4	C5	H15	110.876	C5	C4	H11	109.614
C5	C4	H12	109.614	H7	C2	H8	109.071
H9	C3	H10	106.862	H11	C4	H12	106.615
H13	C5	H14	107.909	H13	C5	H15	107.909
H14	C5	H15	107.806

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

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