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	hartrees
Energy at 0K	-555.544462
Energy at 298.15K	-555.555437
HF Energy	-554.823631
Nuclear repulsion energy	245.687671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3025	22.90
2	A'	3217	3012	23.62
3	A'	3207	3003	37.99
4	A'	3121	2923	15.47
5	A'	3115	2917	26.36
6	A'	2812	2633	13.26
7	A'	1571	1472	6.65
8	A'	1558	1459	8.04
9	A'	1544	1446	0.25
10	A'	1479	1385	0.64
11	A'	1449	1357	7.64
12	A'	1309	1226	0.10
13	A'	1251	1171	32.61
14	A'	1096	1027	2.28
15	A'	982	920	0.61
16	A'	916	857	5.75
17	A'	870	814	1.05
18	A'	623	583	3.38
19	A'	404	378	1.26
20	A'	379	355	0.10
21	A'	317	297	0.10
22	A'	296	277	1.04
23	A"	3229	3024	21.13
24	A"	3224	3020	4.48
25	A"	3202	2999	0.42
26	A"	3112	2914	15.36
27	A"	1559	1460	6.55
28	A"	1540	1443	0.33
29	A"	1534	1436	0.01
30	A"	1449	1357	6.77
31	A"	1295	1213	2.24
32	A"	1084	1015	0.08
33	A"	996	933	0.02
34	A"	974	912	0.35
35	A"	410	384	0.77
36	A"	317	297	2.47
37	A"	299	280	0.29
38	A"	265	248	4.45
39	A"	208	195	13.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.006	0.000
S2	-1.495	0.087	0.000
C3	0.830	1.441	0.000
C4	0.830	-0.727	1.253
C5	0.830	-0.727	-1.253
H6	-1.700	-1.230	0.000
H7	1.921	1.455	0.000
H8	0.481	1.972	-0.885
H9	0.481	1.972	0.885
H10	1.922	-0.747	1.265
H11	1.922	-0.747	-1.265
H12	0.481	-0.223	2.152
H13	0.473	-1.757	1.276
H14	0.481	-0.223	-2.152
H15	0.473	-1.757	-1.276

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8387	1.5275	1.5256	1.5256	2.3801	2.1517	2.1719	2.1719	2.1556	2.1556	2.1672	2.1706	2.1672	2.1706
S2	1.8387		2.6903	2.7636	2.7636	1.3335	3.6793	2.8703	2.8703	3.7377	3.7377	2.9376	2.9839	2.9376	2.9839
C3	1.5275	2.6903		2.5039	2.5039	3.6791	1.0908	1.0897	1.0897	2.7534	2.7534	2.7424	3.4618	2.7424	3.4618
C4	1.5256	2.7636	2.5039		2.5051	2.8674	2.7424	3.4609	2.7466	1.0921	2.7439	1.0887	1.0904	3.4593	2.7537
C5	1.5256	2.7636	2.5039	2.5051		2.8674	2.7424	2.7466	3.4609	2.7439	1.0921	3.4593	2.7537	1.0887	1.0904
H6	2.3801	1.3335	3.6791	2.8674	2.8674		4.5078	3.9741	3.9741	3.8663	3.8663	3.2249	2.5743	3.2249	2.5743
H7	2.1517	3.6793	1.0908	2.7424	2.7424	4.5078		1.7676	1.7676	2.5399	2.5399	3.0855	3.7474	3.0855	3.7474
H8	2.1719	2.8703	1.0897	3.4609	2.7466	3.9741	1.7676		1.7699	3.7544	3.1014	3.7471	4.3103	2.5344	3.7499
H9	2.1719	2.8703	1.0897	2.7466	3.4609	3.9741	1.7676	1.7699		3.1014	3.7544	2.5344	3.7499	3.7471	4.3103
H10	2.1556	3.7377	2.7534	1.0921	2.7439	3.8663	2.5399	3.7544	3.1014		2.5293	1.7720	1.7659	3.7451	3.0942
H11	2.1556	3.7377	2.7534	2.7439	1.0921	3.8663	2.5399	3.1014	3.7544	2.5293		3.7451	3.0942	1.7720	1.7659
H12	2.1672	2.9376	2.7424	1.0887	3.4593	3.2249	3.0855	3.7471	2.5344	1.7720	3.7451		1.7668	4.3038	3.7558
H13	2.1706	2.9839	3.4618	1.0904	2.7537	2.5743	3.7474	4.3103	3.7499	1.7659	3.0942	1.7668		3.7558	2.5523
H14	2.1672	2.9376	2.7424	3.4593	1.0887	3.2249	3.0855	2.5344	3.7471	3.7451	1.7720	4.3038	3.7558		1.7668
H15	2.1706	2.9839	3.4618	2.7537	1.0904	2.5743	3.7474	3.7499	4.3103	3.0942	1.7659	3.7558	2.5523	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.919	C1	C3	H7	109.396
C1	C3	H8	111.060	C1	C3	H9	111.060
C1	C4	H10	109.764	C1	C4	H12	110.885
C1	C4	H13	111.056	C1	C5	H11	109.764
C1	C5	H14	110.885	C1	C5	H15	111.056
S2	C1	C3	105.736	S2	C1	C4	110.116
S2	C1	C5	110.116	C3	C1	C4	110.198
C3	C1	C5	110.198	C4	C1	C5	110.381
H7	C3	H8	108.320	H7	C3	H9	108.320
H8	C3	H9	108.602	H10	C4	H12	108.688
H10	C4	H13	108.025	H11	C5	H14	108.688
H11	C5	H15	108.025	H12	C4	H13	108.340
H14	C5	H15	108.340

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

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

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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

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

States and conformations

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