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	hartrees
Energy at 0K	-555.545305
Energy at 298.15K	-555.556187
HF Energy	-554.854260
Nuclear repulsion energy	237.630803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3026	20.98
2	A	3178	3021	13.75
3	A	3161	3004	32.96
4	A	3152	2996	28.03
5	A	3113	2958	20.05
6	A	3087	2933	7.91
7	A	3079	2926	20.54
8	A	3069	2916	29.84
9	A	3060	2908	16.60
10	A	2668	2535	8.26
11	A	1547	1470	8.74
12	A	1536	1460	13.98
13	A	1532	1456	1.74
14	A	1531	1455	12.10
15	A	1518	1443	1.83
16	A	1447	1375	16.23
17	A	1445	1373	1.44
18	A	1404	1334	1.04
19	A	1367	1299	11.30
20	A	1329	1263	0.03
21	A	1307	1242	2.95
22	A	1211	1151	1.21
23	A	1156	1099	4.26
24	A	1149	1091	9.44
25	A	1068	1015	0.19
26	A	1033	981	7.06
27	A	993	943	4.05
28	A	903	858	8.35
29	A	883	839	2.54
30	A	805	765	7.21
31	A	647	615	2.52
32	A	467	444	0.46
33	A	391	372	1.22
34	A	345	328	0.82
35	A	270	257	0.19
36	A	238	226	0.17
37	A	226	215	0.25
38	A	196	187	21.59
39	A	110	104	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.948	-1.213	-0.004
H2	1.209	-0.953	1.291
C3	1.233	1.538	-0.017
H4	1.429	1.563	1.060
H5	0.832	2.514	-0.310
C6	0.237	0.436	-0.354
H7	0.076	0.409	-1.439
C8	-1.106	0.645	0.342
H9	-1.414	1.682	0.155
H10	-0.957	0.554	1.425
C11	-2.207	-0.304	-0.118
H12	-2.389	-0.196	-1.191
H13	-1.937	-1.343	0.075
H14	-3.143	-0.089	0.404
H15	2.182	1.380	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3461	2.7659	3.0115	3.7413	1.8295	2.3348	2.7910	3.7397	2.9656	3.2851	3.6847	2.8892	4.2622	2.9199
H2	1.3461		2.8133	2.5360	3.8370	2.3619	3.2541	2.9683	3.8874	2.6421	3.7511	4.4356	3.3952	4.5247	3.1159
C3	2.7659	2.8133		1.0943	1.0948	1.5233	2.1527	2.5287	2.6564	2.8006	3.9030	4.1835	4.2848	4.6877	1.0912
H4	3.0115	2.5360	1.0943		1.7709	2.1655	3.0664	2.7895	2.9858	2.6162	4.2530	4.7679	4.5547	4.9055	1.7695
H5	3.7413	3.8370	1.0948	1.7709		2.1621	2.5049	2.7700	2.4402	3.1708	4.1487	4.3005	4.7640	4.8052	1.7766
C6	1.8295	2.3619	1.5233	2.1655	2.1621		1.0969	1.5267	2.1303	2.1462	2.5642	2.8274	2.8419	3.5037	2.1694
H7	2.3348	3.2541	2.1527	3.0664	2.5049	1.0969		2.1502	2.5260	3.0483	2.7325	2.5504	3.0688	3.7427	2.4902
C8	2.7910	2.9683	2.5287	2.7895	2.7700	1.5267	2.1502		1.0977	1.0973	1.5244	2.1687	2.1717	2.1667	3.4802
H9	3.7397	3.8874	2.6564	2.9858	2.4402	2.1303	2.5260	1.0977		1.7591	2.1553	2.5074	3.0710	2.4877	3.6735
H10	2.9656	2.6421	2.8006	2.6162	3.1708	2.1462	3.0483	1.0973	1.7591		2.1628	3.0751	2.5265	2.4973	3.7900
C11	3.2851	3.7511	3.9030	4.2530	4.1487	2.5642	2.7325	1.5244	2.1553	2.1628		1.0940	1.0910	1.0929	4.7190
H12	3.6847	4.4356	4.1835	4.7679	4.3005	2.8274	2.5504	2.1687	2.5074	3.0751	1.0940		1.7672	1.7671	4.8798
H13	2.8892	3.3952	4.2848	4.5547	4.7640	2.8419	3.0688	2.1717	3.0710	2.5265	1.0910	1.7672		1.7704	4.9753
H14	4.2622	4.5247	4.6877	4.9055	4.8052	3.5037	3.7427	2.1667	2.4877	2.4973	1.0929	1.7671	1.7704		5.6028
H15	2.9199	3.1159	1.0912	1.7695	1.7766	2.1694	2.4902	3.4802	3.6735	3.7900	4.7190	4.8798	4.9753	5.6028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.842	S1	C6	H7	102.972
S1	C6	C8	112.213	H2	S1	C6	94.884
C3	C6	H7	109.407	C3	C6	C8	112.008
H4	C3	H5	107.988	H4	C3	C6	110.573
H4	C3	H15	108.119	H5	C3	C6	110.270
H5	C3	H15	108.724	C6	C3	H15	111.075
C6	C8	H9	107.395	C6	C8	H10	108.644
C6	C8	C11	114.365	H7	C6	C8	108.979
C8	C11	H12	110.762	C8	C11	H13	111.183
C8	C11	H14	110.677	H9	C8	H10	106.530
H9	C8	C11	109.484	H10	C8	C11	110.101
H12	C11	H13	107.956	H12	C11	H14	107.814
H13	C11	H14	108.326

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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