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	hartrees
Energy at 0K	-556.743259
Energy at 298.15K	-556.753977
HF Energy	-556.743259
Nuclear repulsion energy	236.371414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3007	19.08
2	A	3102	3002	21.04
3	A	3083	2983	41.38
4	A	3076	2976	28.64
5	A	3040	2942	22.51
6	A	3027	2928	15.93
7	A	3023	2925	20.10
8	A	3020	2922	25.38
9	A	3002	2905	22.59
10	A	2658	2572	3.29
11	A	1509	1460	5.24
12	A	1498	1449	8.39
13	A	1497	1448	2.70
14	A	1493	1445	8.70
15	A	1481	1433	1.16
16	A	1415	1369	10.54
17	A	1414	1368	0.10
18	A	1379	1334	1.86
19	A	1331	1288	10.70
20	A	1312	1269	2.05
21	A	1274	1233	5.15
22	A	1180	1142	1.56
23	A	1120	1083	8.43
24	A	1116	1080	1.64
25	A	1028	995	0.07
26	A	1009	976	5.64
27	A	972	941	3.27
28	A	874	846	3.66
29	A	843	815	4.38
30	A	791	765	6.36
31	A	594	574	4.69
32	A	455	441	0.27
33	A	374	362	0.45
34	A	330	320	0.67
35	A	252	244	0.13
36	A	231	223	0.25
37	A	212	205	1.30
38	A	190	184	12.00
39	A	110	106	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	1.004	-1.201	-0.007
H2	1.245	-0.992	1.301
C3	1.182	1.587	-0.017
H4	1.383	1.632	1.055
H5	0.746	2.545	-0.313
C6	0.224	0.446	-0.343
H7	0.070	0.409	-1.424
C8	-1.136	0.616	0.342
H9	-1.468	1.642	0.154
H10	-0.997	0.536	1.424
C11	-2.218	-0.354	-0.120
H12	-2.401	-0.255	-1.192
H13	-1.933	-1.387	0.076
H14	-3.159	-0.157	0.395
H15	2.132	1.466	-0.533

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3468	2.7938	3.0486	3.7666	1.8533	2.3391	2.8286	3.7707	3.0118	3.3337	3.7275	2.9443	4.3108	2.9429
H2	1.3468		2.8973	2.6386	3.9195	2.4116	3.2821	3.0285	3.9514	2.7159	3.7974	4.4781	3.4287	4.5728	3.1929
C3	2.7938	2.8973		1.0918	1.0928	1.5253	2.1465	2.5384	2.6556	2.8165	3.9168	4.1970	4.3078	4.6963	1.0885
H4	3.0486	2.6386	1.0918		1.7644	2.1690	3.0609	2.8078	2.9899	2.6464	4.2771	4.7886	4.5897	4.9258	1.7642
H5	3.7666	3.9195	1.0928	1.7644		2.1623	2.5007	2.7727	2.4353	3.1770	4.1501	4.3026	4.7730	4.8006	1.7705
C6	1.8533	2.4116	1.5253	2.1690	2.1623		1.0928	1.5317	2.1302	2.1501	2.5794	2.8465	2.8614	3.5144	2.1724
H7	2.3391	3.2821	2.1465	3.0609	2.5007	1.0928		2.1487	2.5251	3.0448	2.7420	2.5690	3.0799	3.7491	2.4833
C8	2.8286	3.0285	2.5384	2.8078	2.7727	1.5317	2.1487		1.0950	1.0939	1.5253	2.1713	2.1721	2.1666	3.4884
H9	3.7707	3.9514	2.6556	2.9899	2.4353	2.1302	2.5251	1.0950		1.7494	2.1503	2.5066	3.0656	2.4812	3.6693
H10	3.0118	2.7159	2.8165	2.6464	3.1770	2.1501	3.0448	1.0939	1.7494		2.1603	3.0728	2.5277	2.4921	3.8070
C11	3.3337	3.7974	3.9168	4.2771	4.1501	2.5794	2.7420	1.5253	2.1503	2.1603		1.0922	1.0892	1.0905	4.7341
H12	3.7275	4.4781	4.1970	4.7886	4.3026	2.8465	2.5690	2.1713	2.5066	3.0728	1.0922		1.7630	1.7619	4.8938
H13	2.9443	3.4287	4.3078	4.5897	4.7730	2.8614	3.0799	2.1721	3.0656	2.5277	1.0892	1.7630		1.7656	5.0037
H14	4.3108	4.5728	4.6963	4.9258	4.8006	3.5144	3.7491	2.1666	2.4812	2.4921	1.0905	1.7619	1.7656		5.6120
H15	2.9429	3.1929	1.0885	1.7642	1.7705	2.1724	2.4833	3.4884	3.6693	3.8070	4.7341	4.8938	5.0037	5.6120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.189	S1	C6	H7	101.999
S1	C6	C8	113.019	H2	S1	C6	96.523
C3	C6	H7	109.025	C3	C6	C8	112.270
H4	C3	H5	107.735	H4	C3	C6	110.856
H4	C3	H15	108.026	H5	C3	C6	110.261
H5	C3	H15	108.521	C6	C3	H15	111.325
C6	C8	H9	107.210	C6	C8	H10	108.808
C6	C8	C11	115.082	H7	C6	C8	108.759
C8	C11	H12	111.018	C8	C11	H13	111.259
C8	C11	H14	110.740	H9	C8	H10	106.103
H9	C8	C11	109.187	H10	C8	C11	110.041
H12	C11	H13	107.842	H12	C11	H14	107.648
H13	C11	H14	108.191

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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