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	hartrees
Energy at 0K	-555.485452
Energy at 298.15K	-555.496380
HF Energy	-554.804244
Nuclear repulsion energy	237.749436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3029	17.21
2	A	3209	3024	12.39
3	A	3191	3007	28.36
4	A	3183	2999	24.08
5	A	3136	2955	20.86
6	A	3112	2933	6.71
7	A	3108	2929	18.03
8	A	3099	2920	20.64
9	A	3084	2906	18.19
10	A	2763	2603	13.68
11	A	1572	1482	6.02
12	A	1561	1471	9.60
13	A	1559	1469	1.18
14	A	1556	1466	9.24
15	A	1546	1457	1.32
16	A	1472	1387	9.91
17	A	1468	1384	2.36
18	A	1428	1345	0.99
19	A	1381	1301	10.94
20	A	1351	1273	0.25
21	A	1324	1247	2.77
22	A	1229	1158	1.18
23	A	1169	1102	6.04
24	A	1165	1097	7.14
25	A	1081	1019	0.15
26	A	1047	987	7.47
27	A	1007	948	3.48
28	A	912	859	7.95
29	A	893	841	3.10
30	A	819	771	7.46
31	A	651	613	2.85
32	A	472	445	0.50
33	A	393	371	1.29
34	A	347	327	1.27
35	A	270	254	0.20
36	A	243	229	0.41
37	A	230	216	0.46
38	A	209	197	21.58
39	A	115	109	0.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.967	-1.206	-0.005
H2	1.202	-0.973	1.297
C3	1.212	1.554	-0.016
H4	1.404	1.588	1.061
H5	0.794	2.521	-0.313
C6	0.235	0.433	-0.349
H7	0.073	0.412	-1.434
C8	-1.115	0.635	0.339
H9	-1.433	1.668	0.145
H10	-0.972	0.556	1.425
C11	-2.206	-0.323	-0.118
H12	-2.377	-0.228	-1.195
H13	-1.933	-1.359	0.091
H14	-3.150	-0.106	0.391
H15	2.165	1.412	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3435	2.7703	3.0216	3.7437	1.8278	2.3365	2.8001	3.7467	2.9841	3.2958	3.6814	2.9061	4.2794	2.9259
H2	1.3435		2.8475	2.5791	3.8690	2.3712	3.2637	2.9779	3.9038	2.6599	3.7469	4.4238	3.3812	4.5285	3.1537
C3	2.7703	2.8475		1.0948	1.0948	1.5237	2.1472	2.5260	2.6516	2.7996	3.9005	4.1763	4.2878	4.6842	1.0918
H4	3.0216	2.5791	1.0948		1.7701	2.1654	3.0625	2.7874	2.9818	2.6150	4.2511	4.7623	4.5561	4.9043	1.7711
H5	3.7437	3.8690	1.0948	1.7701		2.1622	2.4948	2.7618	2.4288	3.1629	4.1390	4.2887	4.7602	4.7912	1.7767
C6	1.8278	2.3712	1.5237	2.1654	2.1622		1.0970	1.5280	2.1326	2.1486	2.5656	2.8234	2.8468	3.5059	2.1722
H7	2.3365	3.2637	2.1472	3.0625	2.4948	1.0970		2.1460	2.5174	3.0470	2.7327	2.5435	3.0803	3.7395	2.4897
C8	2.8001	2.9779	2.5260	2.7874	2.7618	1.5280	2.1460		1.0977	1.0976	1.5228	2.1663	2.1698	2.1667	3.4805
H9	3.7467	3.9038	2.6516	2.9818	2.4288	2.1326	2.5174	1.0977		1.7569	2.1517	2.5062	3.0680	2.4810	3.6695
H10	2.9841	2.6599	2.7996	2.6150	3.1629	2.1486	3.0470	1.0976	1.7569		2.1624	3.0743	2.5236	2.5005	3.7929
C11	3.2958	3.7469	3.9005	4.2511	4.1390	2.5656	2.7327	1.5228	2.1517	2.1624		1.0944	1.0915	1.0934	4.7211
H12	3.6814	4.4238	4.1763	4.7623	4.2887	2.8234	2.5435	2.1663	2.5062	3.0743	1.0944		1.7686	1.7679	4.8751
H13	2.9061	3.3812	4.2878	4.5561	4.7602	2.8468	3.0803	2.1698	3.0680	2.5236	1.0915	1.7686		1.7714	4.9859
H14	4.2794	4.5285	4.6842	4.9043	4.7912	3.5059	3.7395	2.1667	2.4810	2.5005	1.0934	1.7679	1.7714		5.6035
H15	2.9259	3.1537	1.0918	1.7711	1.7767	2.1722	2.4897	3.4805	3.6695	3.7929	4.7211	4.8751	4.9859	5.6035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.178	S1	C6	H7	103.185
S1	C6	C8	112.801	H2	S1	C6	95.571
C3	C6	H7	108.945	C3	C6	C8	111.735
H4	C3	H5	107.880	H4	C3	C6	110.511
H4	C3	H15	108.180	H5	C3	C6	110.256
H5	C3	H15	108.690	C6	C3	H15	111.227
C6	C8	H9	107.486	C6	C8	H10	108.724
C6	C8	C11	114.481	H7	C6	C8	108.559
C8	C11	H12	110.664	C8	C11	H13	111.123
C8	C11	H14	110.754	H9	C8	H10	106.323
H9	C8	C11	109.313	H10	C8	C11	110.169
H12	C11	H13	108.025	H12	C11	H14	107.814
H13	C11	H14	108.342

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

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