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	hartrees
Energy at 0K	-548.874382
Energy at 298.15K	-548.884917
HF Energy	-548.631667
Nuclear repulsion energy	241.066140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3094	4.37
2	A'	3548	3094	2.70
3	A'	3542	3088	6.33
4	A'	3367	2936	3.80
5	A'	3362	2931	3.05
6	A'	3080	2686	27.20
7	A'	1741	1518	0.99
8	A'	1736	1514	1.78
9	A'	1730	1508	0.12
10	A'	1627	1419	0.82
11	A'	1609	1403	0.39
12	A'	1414	1233	4.16
13	A'	1389	1211	30.28
14	A'	1185	1033	3.65
15	A'	1075	937	5.66
16	A'	1037	904	1.69
17	A'	953	831	0.03
18	A'	686	598	0.12
19	A'	408	356	0.49
20	A'	383	334	0.03
21	A'	301	262	0.47
22	A'	267	233	0.08
23	A"	3549	3095	3.96
24	A"	3547	3093	0.90
25	A"	3541	3088	0.04
26	A"	3363	2932	3.82
27	A"	1737	1514	0.89
28	A"	1730	1508	0.00
29	A"	1728	1506	0.00
30	A"	1608	1402	0.34
31	A"	1385	1207	14.23
32	A"	1160	1012	0.22
33	A"	1084	946	0.00
34	A"	1045	911	0.24
35	A"	411	358	0.42
36	A"	311	271	1.53
37	A"	262	229	0.49
38	A"	251	219	5.85
39	A"	221	192	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	-0.000	0.000
S2	-1.524	0.082	0.000
C3	0.850	1.477	0.000
C4	0.850	-0.741	1.281
C5	0.850	-0.741	-1.281
H6	-1.685	-1.258	0.000
H7	1.954	1.487	0.000
H8	0.499	2.020	-0.895
H9	0.499	2.020	0.895
H10	1.954	-0.755	1.287
H11	1.954	-0.755	-1.287
H12	0.503	-0.235	2.198
H13	0.494	-1.786	1.306
H14	0.503	-0.235	-2.198
H15	0.494	-1.786	-1.306

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8443	1.5704	1.5723	1.5723	2.3657	2.2107	2.2170	2.2170	2.2140	2.2140	2.2184	2.2196	2.2184	2.2196
S2	1.8443		2.7538	2.8206	2.8206	1.3502	3.7510	2.9410	2.9410	3.8021	3.8021	3.0072	3.0446	3.0072	3.0446
C3	1.5704	2.7538		2.5616	2.5616	3.7298	1.1037	1.1038	1.1038	2.8029	2.8029	2.8079	3.5332	2.8079	3.5332
C4	1.5723	2.8206	2.5616		2.5614	2.8872	2.7970	3.5328	2.8102	1.1042	2.7951	1.1037	1.1043	3.5326	2.8128
C5	1.5723	2.8206	2.5616	2.5614		2.8872	2.7970	2.8102	3.5328	2.7951	1.1042	3.5326	2.8128	1.1037	1.1043
H6	2.3657	1.3502	3.7298	2.8872	2.8872		4.5584	4.0398	4.0398	3.8931	3.8931	3.2662	2.5949	3.2662	2.5949
H7	2.2107	3.7510	1.1037	2.7970	2.7970	4.5584		1.7891	1.7891	2.5847	2.5847	3.1467	3.8146	3.1467	3.8146
H8	2.2170	2.9410	1.1038	3.5328	2.8102	4.0398	1.7891		1.7895	3.8179	3.1575	3.8278	4.3969	2.6048	3.8284
H9	2.2170	2.9410	1.1038	2.8102	3.5328	4.0398	1.7891	1.7895		3.1575	3.8179	2.6048	3.8284	3.8278	4.3969
H10	2.2140	3.8021	2.8029	1.1042	2.7951	3.8931	2.5847	3.8179	3.1575		2.5742	1.7903	1.7882	3.8108	3.1501
H11	2.2140	3.8021	2.8029	2.7951	1.1042	3.8931	2.5847	3.1575	3.8179	2.5742		3.8108	3.1501	1.7903	1.7882
H12	2.2184	3.0072	2.8079	1.1037	3.5326	3.2662	3.1467	3.8278	2.6048	1.7903	3.8108		1.7892	4.3963	3.8325
H13	2.2196	3.0446	3.5332	1.1043	2.8128	2.5949	3.8146	4.3969	3.8284	1.7882	3.1501	1.7892		3.8325	2.6128
H14	2.2184	3.0072	2.8079	3.5326	1.1037	3.2662	3.1467	2.6048	3.8278	3.8108	1.7903	4.3963	3.8325		1.7892
H15	2.2196	3.0446	3.5332	2.8128	1.1043	2.5949	3.8146	3.8284	4.3969	3.1501	1.7882	3.8325	2.6128	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.282	C1	C3	H7	110.301
C1	C3	H8	110.793	C1	C3	H9	110.793
C1	C4	H10	110.406	C1	C4	H12	110.772
C1	C4	H13	110.834	C1	C5	H11	110.406
C1	C5	H14	110.772	C1	C5	H15	110.834
S2	C1	C3	107.232	S2	C1	C4	111.043
S2	C1	C5	111.043	C3	C1	C4	109.195
C3	C1	C5	109.195	C4	C1	C5	109.086
H7	C3	H8	108.281	H7	C3	H9	108.281
H8	C3	H9	108.303	H10	C4	H12	108.359
H10	C4	H13	108.129	H11	C5	H14	108.359
H11	C5	H15	108.129	H12	C4	H13	108.249
H14	C5	H15	108.249

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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