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	hartrees
Energy at 0K	-167.525710
Energy at 298.15K	-167.536420
HF Energy	-167.119119
Nuclear repulsion energy	165.331908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3021	37.96
2	A	3134	3019	28.12
3	A	3116	3001	66.55
4	A	3110	2995	36.64
5	A	3083	2969	9.58
6	A	3067	2954	12.48
7	A	3021	2909	24.99
8	A	3014	2903	70.75
9	A	3011	2900	7.55
10	A	2546	2452	28.36
11	A	1549	1492	6.85
12	A	1535	1479	13.15
13	A	1534	1478	1.95
14	A	1530	1474	11.02
15	A	1514	1458	2.26
16	A	1457	1404	0.98
17	A	1456	1402	16.02
18	A	1410	1358	1.87
19	A	1362	1312	10.06
20	A	1345	1295	0.07
21	A	1302	1253	1.43
22	A	1212	1167	0.97
23	A	1155	1112	11.83
24	A	1137	1095	2.60
25	A	1047	1008	3.18
26	A	1029	991	6.00
27	A	995	958	6.26
28	A	877	845	5.24
29	A	857	825	4.00
30	A	817	787	9.89
31	A	588	566	4.16
32	A	454	438	0.47
33	A	378	364	1.15
34	A	330	318	0.83
35	A	247	238	0.49
36	A	232	223	1.55
37	A	212	204	0.76
38	A	200	192	20.71
39	A	107	103	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.042	-1.222	-0.007
H2	1.275	-0.977	1.325
C3	1.179	1.640	-0.022
H4	1.383	1.676	1.066
H5	0.724	2.604	-0.320
C6	0.209	0.471	-0.359
H7	0.035	0.433	-1.451
C8	-1.160	0.612	0.373
H9	-1.517	1.650	0.212
H10	-1.005	0.483	1.464
C11	-2.250	-0.382	-0.133
H12	-2.442	-0.227	-1.211
H13	-1.930	-1.428	0.014
H14	-3.200	-0.226	0.410
H15	2.140	1.523	-0.551

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3750	2.8656	3.1090	3.8516	1.9191	2.4155	2.8909	3.8532	3.0430	3.3993	3.8182	2.9785	4.3769	3.0066
H2	1.3750		2.9448	2.6675	3.9787	2.4634	3.3511	3.0598	3.9920	2.7107	3.8605	4.5623	3.4919	4.6288	3.2436
C3	2.8656	2.9448		1.1068	1.1066	1.5561	2.1930	2.5859	2.7066	2.8832	3.9826	4.2445	4.3680	4.7799	1.1034
H4	3.1090	2.6675	1.1068		1.7931	2.2042	3.1135	2.8427	3.0232	2.6983	4.3438	4.8411	4.6597	5.0051	1.7919
H5	3.8516	3.9787	1.1066	1.7931		2.1942	2.5428	2.8279	2.4929	3.2655	4.2182	4.3393	4.8379	4.8926	1.7962
C6	1.9191	2.4634	1.5561	2.2042	2.1942		1.1063	1.5592	2.1674	2.1897	2.6127	2.8713	2.8843	3.5638	2.2073
H7	2.4155	3.3511	2.1930	3.1135	2.5428	1.1063		2.1878	2.5804	3.0946	2.7609	2.5750	3.0767	3.7898	2.5355
C8	2.8909	3.0598	2.5859	2.8427	2.8279	1.5592	2.1878		1.1096	1.1094	1.5590	2.2033	2.2094	2.2053	3.5465
H9	3.8532	3.9920	2.7066	3.0232	2.4929	2.1674	2.5804	1.1096		1.7860	2.1879	2.5307	3.1120	2.5283	3.7383
H10	3.0430	2.7107	2.8832	2.6983	3.2655	2.1897	3.0946	1.1094	1.7860		2.2018	3.1184	2.5711	2.5363	3.8769
C11	3.3993	3.8605	3.9826	4.3438	4.2182	2.6127	2.7609	1.5590	2.1879	2.2018		1.1064	1.1033	1.1053	4.8039
H12	3.8182	4.5623	4.2445	4.8411	4.3393	2.8713	2.5750	2.2033	2.5307	3.1184	1.1064		1.7904	1.7893	4.9494
H13	2.9785	3.4919	4.3680	4.6597	4.8379	2.8843	3.0767	2.2094	3.1120	2.5711	1.1033	1.7904		1.7929	5.0588
H14	4.3769	4.6288	4.7799	5.0051	4.8926	3.5638	3.7898	2.2053	2.5283	2.5363	1.1053	1.7893	1.7929		5.7010
H15	3.0066	3.2436	1.1034	1.7919	1.7962	2.2073	2.5355	3.5465	3.7383	3.8769	4.8039	4.9494	5.0588	5.7010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.661	S1	C6	H7	102.617
S1	C6	C8	112.013	H2	S1	C6	95.375
C3	C6	H7	109.756	C3	C6	C8	112.208
H4	C3	H5	108.211	H4	C3	C6	110.600
H4	C3	H15	108.340	H5	C3	C6	109.831
H5	C3	H15	108.734	C6	C3	H15	111.051
C6	C8	H9	107.410	C6	C8	H10	109.116
C6	C8	C11	113.834	H7	C6	C8	109.143
C8	C11	H12	110.358	C8	C11	H13	111.012
C8	C11	H14	110.579	H9	C8	H10	107.200
H9	C8	C11	108.979	H10	C8	C11	110.063
H12	C11	H13	108.247	H12	C11	H14	108.006
H13	C11	H14	108.546

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: MP2/LANL2DZ

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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)