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	hartrees
Energy at 0K	-556.021355
Energy at 298.15K
HF Energy	-554.899390
Nuclear repulsion energy	224.884253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3165	24.90
2	A'	3096	3096	28.64
3	A'	3075	3075	41.94
4	A'	3073	3073	10.30
5	A'	3065	3065	0.21
6	A'	2785	2785	1.96
7	A'	1521	1521	6.14
8	A'	1508	1508	2.88
9	A'	1496	1496	0.67
10	A'	1495	1495	1.31
11	A'	1420	1420	3.04
12	A'	1398	1398	3.02
13	A'	1335	1335	7.75
14	A'	1254	1254	16.45
15	A'	1151	1151	1.57
16	A'	1103	1103	0.26
17	A'	1063	1063	0.11
18	A'	940	940	2.32
19	A'	862	862	0.94
20	A'	779	779	1.99
21	A'	391	391	0.65
22	A'	324	324	0.60
23	A'	151	151	1.12
24	A"	3161	3161	47.21
25	A"	3159	3159	0.19
26	A"	3126	3126	12.97
27	A"	3106	3106	0.30
28	A"	1516	1516	7.93
29	A"	1345	1345	0.28
30	A"	1319	1319	0.83
31	A"	1240	1240	0.56
32	A"	1085	1085	1.37
33	A"	933	933	1.45
34	A"	799	799	0.01
35	A"	746	746	2.92
36	A"	250	250	0.10
37	A"	195	195	13.94
38	A"	109	109	0.63
39	A"	90	90	3.52

Atom	x (Å)	y (Å)	z (Å)
S1	1.375	-1.826	0.000
C2	-0.233	-0.986	0.000
C3	0.000	0.514	0.000
C4	-1.306	1.293	0.000
C5	-1.075	2.796	0.000
H6	0.910	-3.073	0.000
H7	-0.794	-1.277	0.884
H8	-0.794	-1.277	-0.884
H9	0.589	0.788	-0.876
H10	0.589	0.788	0.876
H11	-1.892	1.011	0.874
H12	-1.892	1.011	-0.874
H13	-2.014	3.343	0.000
H14	-0.511	3.099	0.878
H15	-0.511	3.099	-0.878

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8148	2.7141	4.1132	5.2318	1.3307	2.4063	2.4063	2.8664	2.8664	4.4144	4.4144	6.1812	5.3466	5.3466
C2	1.8148		1.5178	2.5190	3.8749	2.3793	1.0863	1.0863	2.1420	2.1420	2.7389	2.7389	4.6809	4.1878	4.1878
C3	2.7141	1.5178		1.5207	2.5231	3.7000	2.1488	2.1488	1.0902	1.0902	2.1426	2.1426	3.4729	2.7779	2.7779
C4	4.1132	2.5190	1.5207		1.5205	4.8960	2.7653	2.7653	2.1475	2.1475	1.0898	1.0898	2.1686	2.1599	2.1599
C5	5.2318	3.8749	2.5231	1.5205		6.1956	4.1771	4.1771	2.7516	2.7516	2.1493	2.1493	1.0863	1.0874	1.0874
H6	1.3307	2.3793	3.7000	4.8960	6.1956		2.6289	2.6289	3.9712	3.9712	5.0287	5.0287	7.0505	6.3938	6.3938
H7	2.4063	1.0863	2.1488	2.7653	4.1771	2.6289		1.7674	3.0445	2.4846	2.5370	3.0864	4.8589	4.3850	4.7258
H8	2.4063	1.0863	2.1488	2.7653	4.1771	2.6289	1.7674		2.4846	3.0445	3.0864	2.5370	4.8589	4.7258	4.3850
H9	2.8664	2.1420	1.0902	2.1475	2.7516	3.9712	3.0445	2.4846		1.7515	3.0440	2.4909	3.7513	3.1032	2.5598
H10	2.8664	2.1420	1.0902	2.1475	2.7516	3.9712	2.4846	3.0445	1.7515		2.4909	3.0440	3.7513	2.5598	3.1032
H11	4.4144	2.7389	2.1426	1.0898	2.1493	5.0287	2.5370	3.0864	3.0440	2.4909		1.7480	2.4938	2.5042	3.0565
H12	4.4144	2.7389	2.1426	1.0898	2.1493	5.0287	3.0864	2.5370	2.4909	3.0440	1.7480		2.4938	3.0565	2.5042
H13	6.1812	4.6809	3.4729	2.1686	1.0863	7.0505	4.8589	4.8589	3.7513	3.7513	2.4938	2.4938		1.7583	1.7583
H14	5.3466	4.1878	2.7779	2.1599	1.0874	6.3938	4.3850	4.7258	3.1032	2.5598	2.5042	3.0565	1.7583		1.7570
H15	5.3466	4.1878	2.7779	2.1599	1.0874	6.3938	4.7258	4.3850	2.5598	3.1032	3.0565	2.5042	1.7583	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.727	S1	C2	H7	109.508
S1	C2	H8	109.508	C2	S1	H6	97.097
C2	C3	C4	111.994	C2	C3	H9	109.336
C2	C3	H10	109.336	C3	C2	H7	110.103
C3	C2	H8	110.103	C3	C4	C5	112.121
C3	C4	H11	109.208	C3	C4	H12	109.208
C4	C3	H9	109.573	C4	C3	H10	109.573
C4	C5	H13	111.501	C4	C5	H14	110.736
C4	C5	H15	110.736	C5	C4	H11	109.754
C5	C4	H12	109.754	H7	C2	H8	108.879
H9	C3	H10	106.896	H11	C4	H12	106.641
H13	C5	H14	107.974	H13	C5	H15	107.974
H14	C5	H15	107.777

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

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

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