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	hartrees
Energy at 0K	-555.397664
Energy at 298.15K	-555.408672
HF Energy	-554.804876
Nuclear repulsion energy	237.664226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3012	27.20
2	A	3252	3010	15.80
3	A	3227	2988	46.25
4	A	3223	2984	28.26
5	A	3184	2948	22.50
6	A	3170	2935	4.05
7	A	3158	2924	15.54
8	A	3153	2919	38.02
9	A	3139	2907	18.61
10	A	2823	2613	17.69
11	A	1603	1484	5.70
12	A	1592	1474	6.58
13	A	1591	1473	4.47
14	A	1589	1471	6.64
15	A	1581	1464	1.37
16	A	1515	1402	7.54
17	A	1511	1399	2.71
18	A	1475	1366	0.97
19	A	1419	1314	12.63
20	A	1391	1288	0.30
21	A	1357	1256	3.08
22	A	1259	1165	1.21
23	A	1195	1106	13.12
24	A	1191	1102	1.18
25	A	1099	1017	0.15
26	A	1072	993	6.68
27	A	1028	952	2.80
28	A	936	867	8.39
29	A	910	842	3.80
30	A	836	774	6.47
31	A	662	613	3.96
32	A	481	445	0.50
33	A	399	370	1.25
34	A	353	327	1.12
35	A	269	249	0.19
36	A	244	226	0.35
37	A	232	215	1.31
38	A	212	196	20.16
39	A	114	105	0.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.986	-1.197	-0.006
H2	1.209	-0.991	1.297
C3	1.193	1.568	-0.016
H4	1.388	1.609	1.056
H5	0.765	2.525	-0.315
C6	0.231	0.433	-0.346
H7	0.071	0.411	-1.426
C8	-1.121	0.621	0.342
H9	-1.444	1.648	0.154
H10	-0.983	0.538	1.423
C11	-2.211	-0.337	-0.120
H12	-2.382	-0.241	-1.193
H13	-1.944	-1.370	0.086
H14	-3.151	-0.120	0.386
H15	2.144	1.439	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3374	2.7727	3.0278	3.7418	1.8288	2.3321	2.8056	3.7459	2.9889	3.3131	3.6968	2.9371	4.2934	2.9265
H2	1.3374		2.8759	2.6179	3.8932	2.3841	3.2664	2.9903	3.9132	2.6761	3.7592	4.4331	3.3989	4.5387	3.1798
C3	2.7727	2.8759		1.0906	1.0906	1.5241	2.1409	2.5260	2.6443	2.8048	3.9020	4.1756	4.2996	4.6781	1.0874
H4	3.0278	2.6179	1.0906		1.7624	2.1659	3.0545	2.7902	2.9732	2.6281	4.2575	4.7641	4.5747	4.9041	1.7634
H5	3.7418	3.8932	1.0906	1.7624		2.1594	2.4870	2.7591	2.4224	3.1656	4.1330	4.2805	4.7617	4.7773	1.7682
C6	1.8288	2.3841	1.5241	2.1659	2.1594		1.0912	1.5289	2.1292	2.1482	2.5701	2.8276	2.8583	3.5043	2.1693
H7	2.3321	3.2664	2.1409	3.0545	2.4870	1.0912		2.1428	2.5147	3.0400	2.7334	2.5486	3.0855	3.7346	2.4816
C8	2.8056	2.9903	2.5260	2.7902	2.7591	1.5289	2.1428		1.0929	1.0926	1.5228	2.1654	2.1703	2.1616	3.4768
H9	3.7459	3.9132	2.6443	2.9732	2.4224	2.1292	2.5147	1.0929		1.7478	2.1455	2.5027	3.0607	2.4689	3.6584
H10	2.9889	2.6761	2.8048	2.6281	3.1656	2.1482	3.0400	1.0926	1.7478		2.1572	3.0669	2.5207	2.4919	3.7944
C11	3.3131	3.7592	3.9020	4.2575	4.1330	2.5701	2.7334	1.5228	2.1455	2.1572		1.0906	1.0874	1.0894	4.7207
H12	3.6968	4.4331	4.1756	4.7641	4.2805	2.8276	2.5486	2.1654	2.5027	3.0669	1.0906		1.7614	1.7606	4.8729
H13	2.9371	3.3989	4.2996	4.5747	4.7617	2.8583	3.0855	2.1703	3.0607	2.5207	1.0874	1.7614		1.7634	4.9985
H14	4.2934	4.5387	4.6781	4.9041	4.7773	3.5043	3.7346	2.1616	2.4689	2.4919	1.0894	1.7606	1.7634		5.5951
H15	2.9265	3.1798	1.0874	1.7634	1.7682	2.1693	2.4816	3.4768	3.6584	3.7944	4.7207	4.8729	4.9985	5.5951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.251	S1	C6	H7	103.078
S1	C6	C8	113.044	H2	S1	C6	96.465
C3	C6	H7	108.765	C3	C6	C8	111.664
H4	C3	H5	107.799	H4	C3	C6	110.772
H4	C3	H15	108.120	H5	C3	C6	110.255
H5	C3	H15	108.553	C6	C3	H15	111.234
C6	C8	H9	107.436	C6	C8	H10	108.921
C6	C8	C11	114.745	H7	C6	C8	108.582
C8	C11	H12	110.827	C8	C11	H13	111.411
C8	C11	H14	110.593	H9	C8	H10	106.203
H9	C8	C11	109.112	H10	C8	C11	110.052
H12	C11	H13	107.944	H12	C11	H14	107.727
H13	C11	H14	108.205

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

using model chemistry: CISD/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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: CISD/6-31G*

States and conformations

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