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	hartrees
Energy at 0K	-552.466395
Energy at 298.15K
HF Energy	-551.984398
Nuclear repulsion energy	219.269945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3135	31.30
2	A'	3120	3120	17.33
3	A'	3076	3076	20.53
4	A'	3067	3067	15.88
5	A'	3063	3063	10.73
6	A'	2423	2423	42.30
7	A'	1599	1599	6.74
8	A'	1589	1589	2.18
9	A'	1581	1581	0.64
10	A'	1566	1566	3.71
11	A'	1491	1491	3.42
12	A'	1438	1438	3.43
13	A'	1398	1398	12.44
14	A'	1313	1313	23.75
15	A'	1158	1158	4.74
16	A'	1062	1062	1.94
17	A'	1018	1018	1.30
18	A'	929	929	2.54
19	A'	828	828	3.29
20	A'	707	707	4.18
21	A'	398	398	1.30
22	A'	319	319	1.34
23	A'	153	153	1.90
24	A"	3180	3180	18.74
25	A"	3136	3136	48.39
26	A"	3117	3117	4.73
27	A"	3092	3092	1.90
28	A"	1594	1594	7.31
29	A"	1394	1394	0.03
30	A"	1374	1374	0.84
31	A"	1294	1294	0.39
32	A"	1125	1125	0.17
33	A"	967	967	1.84
34	A"	822	822	0.02
35	A"	762	762	5.23
36	A"	253	253	0.00
37	A"	174	174	20.52
38	A"	117	117	6.45
39	A"	98	98	2.71

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.914	0.000
C2	-0.283	-0.977	0.000
C3	0.000	0.537	0.000
C4	-1.318	1.356	0.000
C5	-1.045	2.883	0.000
H6	0.863	-3.186	0.000
H7	-0.839	-1.265	0.895
H8	-0.839	-1.265	-0.895
H9	0.592	0.799	-0.887
H10	0.592	0.799	0.887
H11	-1.909	1.086	0.886
H12	-1.909	1.086	-0.886
H13	-1.984	3.448	0.000
H14	-0.469	3.166	0.889
H15	-0.469	3.166	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9182	2.8182	4.2459	5.3797	1.3778	2.4887	2.4887	2.9639	2.9639	4.5465	4.5465	6.3355	5.4817	5.4817
C2	1.9182		1.5411	2.5523	3.9348	2.4885	1.0923	1.0923	2.1698	2.1698	2.7720	2.7720	4.7409	4.2416	4.2416
C3	2.8182	1.5411		1.5516	2.5678	3.8223	2.1807	2.1807	1.0978	1.0978	2.1749	2.1749	3.5226	2.8140	2.8140
C4	4.2459	2.5523	1.5516		1.5516	5.0384	2.8109	2.8109	2.1782	2.1782	1.0985	1.0985	2.1957	2.1885	2.1885
C5	5.3797	3.9348	2.5678	1.5516		6.3619	4.2488	4.2488	2.7942	2.7942	2.1822	2.1822	1.0963	1.0969	1.0969
H6	1.3778	2.4885	3.8223	5.0384	6.3619		2.7178	2.7178	4.0918	4.0918	5.1688	5.1688	7.2192	6.5507	6.5507
H7	2.4887	1.0923	2.1807	2.8109	4.2488	2.7178		1.7907	3.0797	2.5116	2.5832	3.1378	4.9324	4.4465	4.7913
H8	2.4887	1.0923	2.1807	2.8109	4.2488	2.7178	1.7907		2.5116	3.0797	3.1378	2.5832	4.9324	4.7913	4.4465
H9	2.9639	2.1698	1.0978	2.1782	2.7942	4.0918	3.0797	2.5116		1.7740	3.0788	2.5171	3.7999	3.1434	2.5933
H10	2.9639	2.1698	1.0978	2.1782	2.7942	4.0918	2.5116	3.0797	1.7740		2.5171	3.0788	3.7999	2.5933	3.1434
H11	4.5465	2.7720	2.1749	1.0985	2.1822	5.1688	2.5832	3.1378	3.0788	2.5171		1.7718	2.5240	2.5302	3.0909
H12	4.5465	2.7720	2.1749	1.0985	2.1822	5.1688	3.1378	2.5832	2.5171	3.0788	1.7718		2.5240	3.0909	2.5302
H13	6.3355	4.7409	3.5226	2.1957	1.0963	7.2192	4.9324	4.9324	3.7999	3.7999	2.5240	2.5240		1.7800	1.7800
H14	5.4817	4.2416	2.8140	2.1885	1.0969	6.5507	4.4465	4.7913	3.1434	2.5933	2.5302	3.0909	1.7800		1.7789
H15	5.4817	4.2416	2.8140	2.1885	1.0969	6.5507	4.7913	4.4465	2.5933	3.1434	3.0909	2.5302	1.7800	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.619	S1	C2	H7	108.371
S1	C2	H8	108.371	C2	S1	H6	96.676
C2	C3	C4	111.228	C2	C3	H9	109.472
C2	C3	H10	109.472	C3	C2	H7	110.648
C3	C2	H8	110.648	C3	C4	C5	111.676
C3	C4	H11	109.111	C3	C4	H12	109.111
C4	C3	H9	109.402	C4	C3	H10	109.402
C4	C5	H13	110.867	C4	C5	H14	110.263
C4	C5	H15	110.263	C5	C4	H11	109.675
C5	C4	H12	109.675	H7	C2	H8	110.109
H9	C3	H10	107.797	H11	C4	H12	107.497
H13	C5	H14	108.506	H13	C5	H15	108.506
H14	C5	H15	108.366

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

using model chemistry: MP3=FULL/3-21G

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/3-21G

States and conformations

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