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	hartrees
Energy at 0K	-555.897817
Energy at 298.15K	-555.908706
HF Energy	-554.900666
Nuclear repulsion energy	247.000711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3010	17.49
2	A'	3155	2996	19.35
3	A'	3146	2987	32.76
4	A'	3081	2925	17.87
5	A'	3075	2919	28.92
6	A'	2752	2612	2.88
7	A'	1534	1457	7.81
8	A'	1521	1444	10.51
9	A'	1507	1430	0.19
10	A'	1428	1356	1.57
11	A'	1402	1331	12.08
12	A'	1276	1211	0.12
13	A'	1209	1148	31.35
14	A'	1065	1011	1.67
15	A'	960	912	0.24
16	A'	886	841	2.88
17	A'	854	811	1.29
18	A'	614	583	2.60
19	A'	387	368	0.95
20	A'	363	345	0.06
21	A'	314	298	0.07
22	A'	290	275	0.85
23	A"	3169	3008	16.45
24	A"	3164	3004	5.15
25	A"	3143	2984	0.66
26	A"	3072	2917	14.95
27	A"	1523	1446	8.84
28	A"	1503	1427	0.19
29	A"	1497	1421	0.00
30	A"	1403	1332	12.91
31	A"	1266	1202	1.69
32	A"	1056	1003	0.23
33	A"	969	920	0.01
34	A"	952	904	0.13
35	A"	395	375	0.50
36	A"	311	295	2.03
37	A"	296	281	0.09
38	A"	260	247	4.65
39	A"	209	199	9.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.010	0.000
S2	-1.485	0.093	0.000
C3	0.825	1.430	0.000
C4	0.825	-0.725	1.246
C5	0.825	-0.725	-1.246
H6	-1.701	-1.225	0.000
H7	1.912	1.443	0.000
H8	0.475	1.957	-0.882
H9	0.475	1.957	0.882
H10	1.913	-0.747	1.257
H11	1.913	-0.747	-1.257
H12	0.475	-0.219	2.140
H13	0.464	-1.750	1.268
H14	0.475	-0.219	-2.140
H15	0.464	-1.750	-1.268

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8299	1.5185	1.5160	1.5160	2.3771	2.1391	2.1595	2.1595	2.1433	2.1433	2.1540	2.1564	2.1540	2.1564
S2	1.8299		2.6693	2.7493	2.7493	1.3355	3.6558	2.8450	2.8450	3.7197	3.7197	2.9183	2.9670	2.9183	2.9670
C3	1.5185	2.6693		2.4894	2.4894	3.6648	1.0873	1.0859	1.0859	2.7390	2.7390	2.7240	3.4420	2.7240	3.4420
C4	1.5160	2.7493	2.4894		2.4922	2.8607	2.7267	3.4419	2.7291	1.0887	2.7300	1.0848	1.0864	3.4412	2.7387
C5	1.5160	2.7493	2.4894	2.4922		2.8607	2.7267	2.7291	3.4419	2.7300	1.0887	3.4412	2.7387	1.0848	1.0864
H6	2.3771	1.3355	3.6648	2.8607	2.8607		4.4915	3.9544	3.9544	3.8567	3.8567	3.2130	2.5634	3.2130	2.5634
H7	2.1391	3.6558	1.0873	2.7267	2.7267	4.4915		1.7635	1.7635	2.5247	2.5247	3.0670	3.7277	3.0670	3.7277
H8	2.1595	2.8450	1.0859	3.4419	2.7291	3.9544	1.7635		1.7650	3.7359	3.0852	3.7240	4.2851	2.5131	3.7265
H9	2.1595	2.8450	1.0859	2.7291	3.4419	3.9544	1.7635	1.7650		3.0852	3.7359	2.5131	3.7265	3.7240	4.2851
H10	2.1433	3.7197	2.7390	1.0887	2.7300	3.8567	2.5247	3.7359	3.0852		2.5148	1.7680	1.7624	3.7266	3.0795
H11	2.1433	3.7197	2.7390	2.7300	1.0887	3.8567	2.5247	3.0852	3.7359	2.5148		3.7266	3.0795	1.7680	1.7624
H12	2.1540	2.9183	2.7240	1.0848	3.4412	3.2130	3.0670	3.7240	2.5131	1.7680	3.7266		1.7612	4.2792	3.7354
H13	2.1564	2.9670	3.4420	1.0864	2.7387	2.5634	3.7277	4.2851	3.7265	1.7624	3.0795	1.7612		3.7354	2.5359
H14	2.1540	2.9183	2.7240	3.4412	1.0848	3.2130	3.0670	2.5131	3.7240	3.7266	1.7680	4.2792	3.7354		1.7612
H15	2.1564	2.9670	3.4420	2.7387	1.0864	2.5634	3.7277	3.7265	4.2851	3.0795	1.7624	3.7354	2.5359	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.089	C1	C3	H7	109.236
C1	C3	H8	110.934	C1	C3	H9	110.934
C1	C4	H10	109.660	C1	C4	H12	110.734
C1	C4	H13	110.841	C1	C5	H11	109.660
C1	C5	H14	110.734	C1	C5	H15	110.841
S2	C1	C3	105.348	S2	C1	C4	110.161
S2	C1	C5	110.161	C3	C1	C4	110.242
C3	C1	C5	110.242	C4	C1	C5	110.569
H7	C3	H8	108.477	H7	C3	H9	108.477
H8	C3	H9	108.715	H10	C4	H12	108.868
H10	C4	H13	108.250	H11	C5	H14	108.868
H11	C5	H15	108.250	H12	C4	H13	108.423
H14	C5	H15	108.423

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP2=FULL/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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)