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	hartrees
Energy at 0K	-555.566451
Energy at 298.15K
HF Energy	-554.803922
Nuclear repulsion energy	222.864392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3137	3017
2	A'	3074	2956
3	A'	3054	2937
4	A'	3047	2930
5	A'	3039	2922
6	A'	2716	2612
7	A'	1558	1498
8	A'	1545	1486
9	A'	1538	1479
10	A'	1535	1476
11	A'	1460	1404
12	A'	1441	1386
13	A'	1378	1325
14	A'	1292	1242
15	A'	1163	1118
16	A'	1106	1063
17	A'	1067	1026
18	A'	951	915
19	A'	873	840
20	A'	775	745
21	A'	398	383
22	A'	329	316
23	A'	155	149
24	A"	3135	3014
25	A"	3131	3011
26	A"	3096	2977
27	A"	3075	2957
28	A"	1546	1487
29	A"	1359	1307
30	A"	1340	1289
31	A"	1269	1220
32	A"	1115	1072
33	A"	954	918
34	A"	814	783
35	A"	753	724
36	A"	256	246
37	A"	180	173
38	A"	114	110
39	A"	99	96

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.846	0.000
C2	-0.226	-0.987	0.000
C3	0.000	0.523	0.000
C4	-1.316	1.304	0.000
C5	-1.098	2.818	0.000
H6	0.902	-3.102	0.000
H7	-0.797	-1.281	0.890
H8	-0.797	-1.281	-0.890
H9	0.594	0.804	-0.883
H10	0.594	0.804	0.883
H11	-1.910	1.016	0.882
H12	-1.910	1.016	-0.882
H13	-2.052	3.359	0.000
H14	-0.531	3.131	0.887
H15	-0.531	3.131	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8320	2.7480	4.1542	5.2868	1.3479	2.4299	2.4299	2.9054	2.9054	4.4578	4.4578	6.2419	5.4094	5.4094
C2	1.8320		1.5272	2.5373	3.9035	2.3960	1.0973	1.0973	2.1591	2.1591	2.7615	2.7615	4.7147	4.2241	4.2241
C3	2.7480	1.5272		1.5303	2.5436	3.7350	2.1636	2.1636	1.1008	1.1008	2.1603	2.1603	3.5008	2.8057	2.8057
C4	4.1542	2.5373	1.5303		1.5295	4.9320	2.7824	2.7824	2.1629	2.1629	1.1011	1.1011	2.1833	2.1777	2.1777
C5	5.2868	3.9035	2.5436	1.5295		6.2476	4.2047	4.2047	2.7741	2.7741	2.1639	2.1639	1.0975	1.0982	1.0982
H6	1.3479	2.3960	3.7350	4.9320	6.2476		2.6441	2.6441	4.0160	4.0160	5.0630	5.0630	7.1040	6.4565	6.4565
H7	2.4299	1.0973	2.1636	2.7824	4.2047	2.6441		1.7797	3.0701	2.5064	2.5522	3.1068	4.8886	4.4200	4.7639
H8	2.4299	1.0973	2.1636	2.7824	4.2047	2.6441	1.7797		2.5064	3.0701	3.1068	2.5522	4.8886	4.7639	4.4200
H9	2.9054	2.1591	1.1008	2.1629	2.7741	4.0160	3.0701	2.5064		1.7663	3.0705	2.5126	3.7830	3.1330	2.5849
H10	2.9054	2.1591	1.1008	2.1629	2.7741	4.0160	2.5064	3.0701	1.7663		2.5126	3.0705	3.7830	2.5849	3.1330
H11	4.4578	2.7615	2.1603	1.1011	2.1639	5.0630	2.5522	3.1068	3.0705	2.5126		1.7633	2.5077	2.5245	3.0826
H12	4.4578	2.7615	2.1603	1.1011	2.1639	5.0630	3.1068	2.5522	2.5126	3.0705	1.7633		2.5077	3.0826	2.5245
H13	6.2419	4.7147	3.5008	2.1833	1.0975	7.1040	4.8886	4.8886	3.7830	3.7830	2.5077	2.5077		1.7754	1.7754
H14	5.4094	4.2241	2.8057	2.1777	1.0982	6.4565	4.4200	4.7639	3.1330	2.5849	2.5245	3.0826	1.7754		1.7745
H15	5.4094	4.2241	2.8057	2.1777	1.0982	6.4565	4.7639	4.4200	2.5849	3.1330	3.0826	2.5245	1.7754	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.444	S1	C2	H7	109.527
S1	C2	H8	109.527	C2	S1	H6	96.601
C2	C3	C4	112.168	C2	C3	H9	109.412
C2	C3	H10	109.412	C3	C2	H7	109.970
C3	C2	H8	109.970	C3	C4	C5	112.464
C3	C4	H11	109.285	C3	C4	H12	109.285
C4	C3	H9	109.502	C4	C3	H10	109.502
C4	C5	H13	111.361	C4	C5	H14	110.868
C4	C5	H15	110.868	C5	C4	H11	109.612
C5	C4	H12	109.612	H7	C2	H8	108.384
H9	C3	H10	106.693	H11	C4	H12	106.398
H13	C5	H14	107.910	H13	C5	H15	107.910
H14	C5	H15	107.777

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

using model chemistry: MP4=FULL/6-31G*

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: MP4=FULL/6-31G*

States and conformations

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