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	hartrees
Energy at 0K	-555.735267
Energy at 298.15K
HF Energy	-554.854449
Nuclear repulsion energy	223.820286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3001	30.68
2	A'	3100	2936	37.66
3	A'	3079	2917	42.34
4	A'	3077	2914	11.81
5	A'	3072	2909	3.61
6	A'	2683	2541	12.91
7	A'	1550	1468	9.72
8	A'	1537	1455	2.34
9	A'	1528	1447	0.78
10	A'	1522	1441	2.26
11	A'	1450	1373	5.61
12	A'	1429	1354	6.40
13	A'	1375	1302	18.87
14	A'	1294	1225	15.86
15	A'	1163	1101	3.15
16	A'	1113	1054	0.43
17	A'	1073	1016	0.33
18	A'	952	902	3.60
19	A'	875	828	1.70
20	A'	787	746	1.55
21	A'	400	379	0.88
22	A'	331	314	0.67
23	A'	156	148	1.43
24	A"	3168	3001	66.14
25	A"	3164	2997	0.03
26	A"	3134	2968	12.84
27	A"	3114	2950	1.56
28	A"	1541	1460	10.46
29	A"	1366	1294	0.16
30	A"	1345	1274	1.76
31	A"	1265	1198	1.14
32	A"	1120	1061	3.72
33	A"	956	905	2.91
34	A"	815	772	0.31
35	A"	751	711	4.91
36	A"	255	242	0.03
37	A"	167	158	20.19
38	A"	113	107	1.35
39	A"	96	91	7.21

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.838	0.000
C2	-0.231	-0.989	0.000
C3	0.000	0.516	0.000
C4	-1.308	1.302	0.000
C5	-1.079	2.811	0.000
H6	0.898	-3.093	0.000
H7	-0.798	-1.276	0.888
H8	-0.798	-1.276	-0.888
H9	0.591	0.793	-0.880
H10	0.591	0.793	0.880
H11	-1.900	1.019	0.878
H12	-1.900	1.019	-0.878
H13	-2.024	3.358	0.000
H14	-0.513	3.119	0.883
H15	-0.513	3.119	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8215	2.7287	4.1340	5.2591	1.3443	2.4189	2.4189	2.8842	2.8842	4.4377	4.4377	6.2123	5.3797	5.3797
C2	1.8215		1.5225	2.5316	3.8930	2.3877	1.0925	1.0925	2.1508	2.1508	2.7546	2.7546	4.7024	4.2115	4.2115
C3	2.7287	1.5225		1.5266	2.5358	3.7187	2.1536	2.1536	1.0960	1.0960	2.1526	2.1526	3.4896	2.7966	2.7966
C4	4.1340	2.5316	1.5266		1.5259	4.9177	2.7744	2.7744	2.1548	2.1548	1.0960	1.0960	2.1771	2.1711	2.1711
C5	5.2591	3.8930	2.5358	1.5259		6.2257	4.1917	4.1917	2.7634	2.7634	2.1573	2.1573	1.0925	1.0931	1.0931
H6	1.3443	2.3877	3.7187	4.9177	6.2257		2.6394	2.6394	3.9959	3.9959	5.0504	5.0504	7.0820	6.4313	6.4313
H7	2.4189	1.0925	2.1536	2.7744	4.1917	2.6394		1.7770	3.0561	2.4923	2.5459	3.0990	4.8753	4.4046	4.7475
H8	2.4189	1.0925	2.1536	2.7744	4.1917	2.6394	1.7770		2.4923	3.0561	3.0990	2.5459	4.8753	4.7475	4.4046
H9	2.8842	2.1508	1.0960	2.1548	2.7634	3.9959	3.0561	2.4923		1.7606	3.0576	2.5011	3.7680	3.1213	2.5754
H10	2.8842	2.1508	1.0960	2.1548	2.7634	3.9959	2.4923	3.0561	1.7606		2.5011	3.0576	3.7680	2.5754	3.1213
H11	4.4377	2.7546	2.1526	1.0960	2.1573	5.0504	2.5459	3.0990	3.0576	2.5011		1.7570	2.5015	2.5162	3.0715
H12	4.4377	2.7546	2.1526	1.0960	2.1573	5.0504	3.0990	2.5459	2.5011	3.0576	1.7570		2.5015	3.0715	2.5162
H13	6.2123	4.7024	3.4896	2.1771	1.0925	7.0820	4.8753	4.8753	3.7680	3.7680	2.5015	2.5015		1.7664	1.7664
H14	5.3797	4.2115	2.7966	2.1711	1.0931	6.4313	4.4046	4.7475	3.1213	2.5754	2.5162	3.0715	1.7664		1.7662
H15	5.3797	4.2115	2.7966	2.1711	1.0931	6.4313	4.7475	4.4046	2.5754	3.1213	3.0715	2.5162	1.7664	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.048	S1	C2	H7	109.672
S1	C2	H8	109.672	C2	S1	H6	96.759
C2	C3	C4	112.262	C2	C3	H9	109.373
C2	C3	H10	109.373	C3	C2	H7	109.799
C3	C2	H8	109.799	C3	C4	C5	112.355
C3	C4	H11	109.230	C3	C4	H12	109.230
C4	C3	H9	109.405	C4	C3	H10	109.405
C4	C5	H13	111.424	C4	C5	H14	110.909
C4	C5	H15	110.909	C5	C4	H11	109.648
C5	C4	H12	109.648	H7	C2	H8	108.839
H9	C3	H10	106.875	H11	C4	H12	106.558
H13	C5	H14	107.834	H13	C5	H15	107.834
H14	C5	H15	107.775

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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