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	hartrees
Energy at 0K	-555.537242
Energy at 298.15K
HF Energy	-554.803852
Nuclear repulsion energy	222.651601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3136	2995
2	A'	3074	2935
3	A'	3054	2916
4	A'	3046	2909
5	A'	3038	2901
6	A'	2717	2594
7	A'	1558	1487
8	A'	1545	1475
9	A'	1538	1468
10	A'	1535	1465
11	A'	1458	1393
12	A'	1439	1374
13	A'	1377	1314
14	A'	1290	1232
15	A'	1161	1109
16	A'	1104	1054
17	A'	1065	1017
18	A'	950	907
19	A'	872	833
20	A'	773	738
21	A'	397	379
22	A'	328	313
23	A'	155	148
24	A"	3134	2993
25	A"	3131	2990
26	A"	3095	2955
27	A"	3074	2935
28	A"	1546	1476
29	A"	1358	1296
30	A"	1339	1278
31	A"	1268	1211
32	A"	1114	1064
33	A"	953	910
34	A"	813	776
35	A"	752	718
36	A"	255	243
37	A"	177	169
38	A"	113	108
39	A"	98	94

Atom	x (Å)	y (Å)	z (Å)
S1	1.394	-1.849	0.000
C2	-0.227	-0.988	0.000
C3	0.000	0.524	0.000
C4	-1.317	1.306	0.000
C5	-1.098	2.821	0.000
H6	0.902	-3.104	0.000
H7	-0.797	-1.282	0.890
H8	-0.797	-1.282	-0.890
H9	0.594	0.804	-0.883
H10	0.594	0.804	0.883
H11	-1.911	1.018	0.882
H12	-1.911	1.018	-0.882
H13	-2.053	3.363	0.000
H14	-0.532	3.134	0.888
H15	-0.532	3.134	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8345	2.7514	4.1593	5.2930	1.3479	2.4320	2.4320	2.9085	2.9085	4.4628	4.4628	6.2481	5.4153	5.4153
C2	1.8345		1.5289	2.5402	3.9079	2.3972	1.0975	1.0975	2.1607	2.1607	2.7642	2.7642	4.7189	4.2282	4.2282
C3	2.7514	1.5289		1.5320	2.5464	3.7376	2.1653	2.1653	1.1011	1.1011	2.1620	2.1620	3.5036	2.8082	2.8082
C4	4.1593	2.5402	1.5320		1.5312	4.9361	2.7854	2.7854	2.1646	2.1646	1.1014	1.1014	2.1846	2.1792	2.1792
C5	5.2930	3.9079	2.5464	1.5312		6.2530	4.2092	4.2092	2.7769	2.7769	2.1655	2.1655	1.0978	1.0985	1.0985
H6	1.3479	2.3972	3.7376	4.9361	6.2530		2.6453	2.6453	4.0184	4.0184	5.0671	5.0671	7.1093	6.4617	6.4617
H7	2.4320	1.0975	2.1653	2.7854	4.2092	2.6453		1.7805	3.0718	2.5080	2.5553	3.1098	4.8930	4.4242	4.7681
H8	2.4320	1.0975	2.1653	2.7854	4.2092	2.6453	1.7805		2.5080	3.0718	3.1098	2.5553	4.8930	4.7681	4.4242
H9	2.9085	2.1607	1.1011	2.1646	2.7769	4.0184	3.0718	2.5080		1.7669	3.0721	2.5142	3.7859	3.1357	2.5876
H10	2.9085	2.1607	1.1011	2.1646	2.7769	4.0184	2.5080	3.0718	1.7669		2.5142	3.0721	3.7859	2.5876	3.1357
H11	4.4628	2.7642	2.1620	1.1014	2.1655	5.0671	2.5553	3.1098	3.0721	2.5142		1.7640	2.5090	2.5260	3.0842
H12	4.4628	2.7642	2.1620	1.1014	2.1655	5.0671	3.1098	2.5553	2.5142	3.0721	1.7640		2.5090	3.0842	2.5260
H13	6.2481	4.7189	3.5036	2.1846	1.0978	7.1093	4.8930	4.8930	3.7859	3.7859	2.5090	2.5090		1.7761	1.7761
H14	5.4153	4.2282	2.8082	2.1792	1.0985	6.4617	4.4242	4.7681	3.1357	2.5876	2.5260	3.0842	1.7761		1.7752
H15	5.4153	4.2282	2.8082	2.1792	1.0985	6.4617	4.7681	4.4242	2.5876	3.1357	3.0842	2.5260	1.7761	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.443	S1	C2	H7	109.509
S1	C2	H8	109.509	C2	S1	H6	96.556
C2	C3	C4	112.170	C2	C3	H9	109.405
C2	C3	H10	109.405	C3	C2	H7	109.975
C3	C2	H8	109.975	C3	C4	C5	112.466
C3	C4	H11	109.277	C3	C4	H12	109.277
C4	C3	H9	109.498	C4	C3	H10	109.498
C4	C5	H13	111.329	C4	C5	H14	110.853
C4	C5	H15	110.853	C5	C4	H11	109.608
C5	C4	H12	109.608	H7	C2	H8	108.413
H9	C3	H10	106.714	H11	C4	H12	106.421
H13	C5	H14	107.930	H13	C5	H15	107.930
H14	C5	H15	107.801

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

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

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