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	hartrees
Energy at 0K	-555.691620
Energy at 298.15K
HF Energy	-554.882294
Nuclear repulsion energy	223.321377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	2960	37.68
2	A'	3120	2918	33.35
3	A'	3088	2888	42.54
4	A'	3084	2884	15.40
5	A'	3080	2881	10.29
6	A'	2762	2583	10.76
7	A'	1542	1442	4.49
8	A'	1528	1429	2.15
9	A'	1524	1425	1.08
10	A'	1520	1421	0.09
11	A'	1454	1360	3.32
12	A'	1449	1355	3.94
13	A'	1386	1296	12.75
14	A'	1300	1216	21.91
15	A'	1166	1090	0.91
16	A'	1106	1035	0.25
17	A'	1065	996	0.01
18	A'	950	889	1.74
19	A'	874	818	1.75
20	A'	774	724	2.03
21	A'	397	371	0.74
22	A'	328	307	0.75
23	A'	154	144	1.27
24	A"	3179	2973	32.50
25	A"	3160	2955	48.11
26	A"	3134	2931	13.82
27	A"	3112	2910	1.53
28	A"	1527	1428	6.69
29	A"	1356	1268	0.22
30	A"	1336	1250	1.30
31	A"	1263	1181	0.34
32	A"	1107	1035	1.65
33	A"	953	891	0.97
34	A"	821	767	0.04
35	A"	765	716	1.52
36	A"	246	230	0.02
37	A"	148	139	11.84
38	A"	108	101	0.60
39	A"	79	74	8.18

Atom	x (Å)	y (Å)	z (Å)
S1	1.378	-1.857	0.000
C2	-0.238	-0.982	0.000
C3	0.000	0.522	0.000
C4	-1.305	1.314	0.000
C5	-1.071	2.823	0.000
H6	0.877	-3.100	0.000
H7	-0.802	-1.267	0.886
H8	-0.802	-1.267	-0.886
H9	0.589	0.796	-0.879
H10	0.589	0.796	0.879
H11	-1.895	1.036	0.878
H12	-1.895	1.036	-0.878
H13	-2.014	3.370	0.000
H14	-0.505	3.127	0.882
H15	-0.505	3.127	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8378	2.7496	4.1545	5.2821	1.3400	2.4265	2.4265	2.9048	2.9048	4.4556	4.4556	6.2313	5.4005	5.4005
C2	1.8378		1.5230	2.5324	3.8951	2.3936	1.0886	1.0886	2.1493	2.1493	2.7546	2.7546	4.7005	4.2111	4.2111
C3	2.7496	1.5230		1.5269	2.5378	3.7269	2.1519	2.1519	1.0928	1.0928	2.1504	2.1504	3.4880	2.7961	2.7961
C4	4.1545	2.5324	1.5269		1.5266	4.9245	2.7753	2.7753	2.1512	2.1512	1.0931	1.0931	2.1743	2.1689	2.1689
C5	5.2821	3.8951	2.5378	1.5266		6.2351	4.1934	4.1934	2.7628	2.7628	2.1543	2.1543	1.0901	1.0912	1.0912
H6	1.3400	2.3936	3.7269	4.9245	6.2351		2.6394	2.6394	4.0049	4.0049	5.0559	5.0559	7.0867	6.4393	6.4393
H7	2.4265	1.0886	2.1519	2.7753	4.1934	2.6394		1.7724	3.0510	2.4886	2.5491	3.0998	4.8740	4.4040	4.7458
H8	2.4265	1.0886	2.1519	2.7753	4.1934	2.6394	1.7724		2.4886	3.0510	3.0998	2.5491	4.8740	4.7458	4.4040
H9	2.9048	2.1493	1.0928	2.1512	2.7628	4.0049	3.0510	2.4886		1.7580	3.0511	2.4947	3.7641	3.1190	2.5743
H10	2.9048	2.1493	1.0928	2.1512	2.7628	4.0049	2.4886	3.0510	1.7580		2.4947	3.0511	3.7641	2.5743	3.1190
H11	4.4556	2.7546	2.1504	1.0931	2.1543	5.0559	2.5491	3.0998	3.0511	2.4947		1.7551	2.4963	2.5104	3.0657
H12	4.4556	2.7546	2.1504	1.0931	2.1543	5.0559	3.0998	2.5491	2.4947	3.0511	1.7551		2.4963	3.0657	2.5104
H13	6.2313	4.7005	3.4880	2.1743	1.0901	7.0867	4.8740	4.8740	3.7641	3.7641	2.4963	2.4963		1.7645	1.7645
H14	5.4005	4.2111	2.7961	2.1689	1.0912	6.4393	4.4040	4.7458	3.1190	2.5743	2.5104	3.0657	1.7645		1.7642
H15	5.4005	4.2111	2.7961	2.1689	1.0912	6.4393	4.7458	4.4040	2.5743	3.1190	3.0657	2.5104	1.7645	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.441	S1	C2	H7	109.344
S1	C2	H8	109.344	C2	S1	H6	96.487
C2	C3	C4	112.261	C2	C3	H9	109.397
C2	C3	H10	109.397	C3	C2	H7	109.851
C3	C2	H8	109.851	C3	C4	C5	112.422
C3	C4	H11	109.198	C3	C4	H12	109.198
C4	C3	H9	109.279	C4	C3	H10	109.279
C4	C5	H13	111.300	C4	C5	H14	110.792
C4	C5	H15	110.792	C5	C4	H11	109.528
C5	C4	H12	109.528	H7	C2	H8	108.995
H9	C3	H10	107.093	H11	C4	H12	106.807
H13	C5	H14	107.978	H13	C5	H15	107.978
H14	C5	H15	107.866

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

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

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