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	hartrees
Energy at 0K	-555.557738
Energy at 298.15K	-555.568481
HF Energy	-554.836500
Nuclear repulsion energy	233.759702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3034	19.15
2	A	3175	3024	26.10
3	A	3169	3019	47.67
4	A	3165	3015	4.47
5	A	3153	3003	8.26
6	A	3086	2939	32.08
7	A	3077	2931	8.62
8	A	3074	2928	14.90
9	A	3070	2924	20.23
10	A	2776	2644	6.14
11	A	1506	1434	10.44
12	A	1500	1429	7.08
13	A	1491	1420	2.77
14	A	1483	1412	0.48
15	A	1473	1403	3.44
16	A	1416	1348	6.31
17	A	1401	1335	5.06
18	A	1374	1309	1.63
19	A	1359	1295	1.22
20	A	1276	1215	20.07
21	A	1242	1183	4.95
22	A	1209	1151	3.58
23	A	1165	1110	2.42
24	A	1094	1042	2.65
25	A	997	950	1.41
26	A	980	934	0.74
27	A	932	888	1.34
28	A	916	872	1.95
29	A	885	843	1.68
30	A	825	786	2.35
31	A	752	717	0.60
32	A	427	407	0.04
33	A	396	377	0.88
34	A	340	324	0.08
35	A	264	251	0.02
36	A	233	222	0.32
37	A	211	201	1.73
38	A	170	162	13.56
39	A	83	79	8.23

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: MP2/cc-pVDZ

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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HF vs MP2 Bad vib. Calc. vs exp. 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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 CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)