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	hartrees
Energy at 0K	-556.336355
Energy at 298.15K
HF Energy	-556.081926
Nuclear repulsion energy	222.278818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3011	36.69
2	A'	3075	2959	34.41
3	A'	3049	2934	48.02
4	A'	3046	2931	15.58
5	A'	3039	2924	6.49
6	A'	2701	2599	4.81
7	A'	1499	1443	5.62
8	A'	1486	1430	1.11
9	A'	1479	1423	1.41
10	A'	1475	1420	1.43
11	A'	1403	1350	2.16
12	A'	1390	1337	4.19
13	A'	1328	1278	7.37
14	A'	1244	1197	20.90
15	A'	1136	1093	1.14
16	A'	1082	1042	0.34
17	A'	1046	1006	0.12
18	A'	926	891	1.47
19	A'	847	815	0.99
20	A'	744	716	4.90
21	A'	391	376	0.68
22	A'	321	309	0.84
23	A'	153	147	1.22
24	A"	3136	3018	26.04
25	A"	3123	3005	42.57
26	A"	3093	2976	17.15
27	A"	3071	2955	1.52
28	A"	1488	1432	6.87
29	A"	1326	1276	0.33
30	A"	1302	1253	0.70
31	A"	1225	1179	0.41
32	A"	1072	1031	1.08
33	A"	923	889	1.26
34	A"	790	760	0.02
35	A"	735	707	2.72
36	A"	246	237	0.02
37	A"	179	172	12.12
38	A"	108	104	1.14
39	A"	90	87	3.10

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.860	0.000
C2	-0.238	-0.985	0.000
C3	0.000	0.524	0.000
C4	-1.312	1.317	0.000
C5	-1.084	2.830	0.000
H6	0.899	-3.121	0.000
H7	-0.803	-1.282	0.893
H8	-0.803	-1.282	-0.893
H9	0.596	0.800	-0.884
H10	0.596	0.800	0.884
H11	-1.907	1.034	0.882
H12	-1.907	1.034	-0.882
H13	-2.037	3.376	0.000
H14	-0.517	3.143	0.888
H15	-0.517	3.143	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8465	2.7588	4.1687	5.3018	1.3524	2.4349	2.4349	2.9123	2.9123	4.4730	4.4730	6.2568	5.4267	5.4267
C2	1.8465		1.5277	2.5394	3.9076	2.4202	1.0970	1.0970	2.1589	2.1589	2.7636	2.7636	4.7174	4.2316	4.2316
C3	2.7588	1.5277		1.5324	2.5480	3.7547	2.1686	2.1686	1.1010	1.1010	2.1621	2.1621	3.5047	2.8132	2.8132
C4	4.1687	2.5394	1.5324		1.5307	4.9579	2.7940	2.7940	2.1653	2.1653	1.1012	1.1012	2.1837	2.1812	2.1812
C5	5.3018	3.9076	2.5480	1.5307		6.2730	4.2170	4.2170	2.7799	2.7799	2.1640	2.1640	1.0982	1.0993	1.0993
H6	1.3524	2.4202	3.7547	4.9579	6.2730		2.6600	2.6600	4.0305	4.0305	5.0907	5.0907	7.1300	6.4835	6.4835
H7	2.4349	1.0970	2.1686	2.7940	4.2170	2.6600		1.7851	3.0731	2.5078	2.5653	3.1193	4.9007	4.4342	4.7783
H8	2.4349	1.0970	2.1686	2.7940	4.2170	2.6600	1.7851		2.5078	3.0731	3.1193	2.5653	4.9007	4.7783	4.4342
H9	2.9123	2.1589	1.1010	2.1653	2.7799	4.0305	3.0731	2.5078		1.7673	3.0724	2.5143	3.7886	3.1416	2.5945
H10	2.9123	2.1589	1.1010	2.1653	2.7799	4.0305	2.5078	3.0731	1.7673		2.5143	3.0724	3.7886	2.5945	3.1416
H11	4.4730	2.7636	2.1621	1.1012	2.1640	5.0907	2.5653	3.1193	3.0724	2.5143		1.7642	2.5066	2.5266	3.0849
H12	4.4730	2.7636	2.1621	1.1012	2.1640	5.0907	3.1193	2.5653	2.5143	3.0724	1.7642		2.5066	3.0849	2.5266
H13	6.2568	4.7174	3.5047	2.1837	1.0982	7.1300	4.9007	4.9007	3.7886	3.7886	2.5066	2.5066		1.7759	1.7759
H14	5.4267	4.2316	2.8132	2.1812	1.0993	6.4835	4.4342	4.7783	3.1416	2.5945	2.5266	3.0849	1.7759		1.7758
H15	5.4267	4.2316	2.8132	2.1812	1.0993	6.4835	4.7783	4.4342	2.5945	3.1416	3.0849	2.5266	1.7759	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.330	S1	C2	H7	108.951
S1	C2	H8	108.951	C2	S1	H6	97.115
C2	C3	C4	112.161	C2	C3	H9	109.356
C2	C3	H10	109.356	C3	C2	H7	110.340
C3	C2	H8	110.340	C3	C4	C5	112.578
C3	C4	H11	109.272	C3	C4	H12	109.272
C4	C3	H9	109.529	C4	C3	H10	109.529
C4	C5	H13	111.270	C4	C5	H14	111.003
C4	C5	H15	111.003	C5	C4	H11	109.538
C5	C4	H12	109.538	H7	C2	H8	108.898
H9	C3	H10	106.761	H11	C4	H12	106.456
H13	C5	H14	107.831	H13	C5	H15	107.831
H14	C5	H15	107.746

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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