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	hartrees
Energy at 0K	-555.542437
Energy at 298.15K	-555.553400
HF Energy	-554.805372
Nuclear repulsion energy	245.021658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	2997	23.35
2	A'	3180	2983	24.97
3	A'	3170	2974	37.61
4	A'	3102	2911	16.69
5	A'	3095	2904	26.19
6	A'	2741	2571	21.98
7	A'	1574	1477	9.56
8	A'	1561	1464	10.11
9	A'	1548	1452	0.34
10	A'	1493	1401	1.73
11	A'	1466	1375	12.46
12	A'	1319	1237	0.09
13	A'	1260	1182	36.50
14	A'	1100	1032	2.38
15	A'	986	925	0.94
16	A'	913	857	5.80
17	A'	871	817	1.04
18	A'	624	585	3.64
19	A'	409	384	1.15
20	A'	383	359	0.16
21	A'	313	294	0.26
22	A'	296	278	0.89
23	A"	3192	2995	21.96
24	A"	3187	2991	5.15
25	A"	3165	2970	0.58
26	A"	3091	2901	13.94
27	A"	1562	1466	8.19
28	A"	1545	1449	0.44
29	A"	1538	1443	0.03
30	A"	1466	1376	11.59
31	A"	1304	1223	2.49
32	A"	1088	1021	0.10
33	A"	1004	942	0.01
34	A"	978	917	0.54
35	A"	416	390	0.55
36	A"	317	297	2.26
37	A"	294	276	0.03
38	A"	263	247	5.31
39	A"	210	197	14.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.007	0.000
S2	-1.498	0.089	0.000
C3	0.832	1.443	0.000
C4	0.832	-0.729	1.256
C5	0.832	-0.729	-1.256
H6	-1.715	-1.239	0.000
H7	1.927	1.459	0.000
H8	0.481	1.977	-0.888
H9	0.481	1.977	0.888
H10	1.928	-0.750	1.270
H11	1.928	-0.750	-1.270
H12	0.481	-0.223	2.159
H13	0.474	-1.763	1.281
H14	0.481	-0.223	-2.159
H15	0.474	-1.763	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8433	1.5299	1.5286	1.5286	2.3986	2.1578	2.1778	2.1778	2.1624	2.1624	2.1738	2.1776	2.1738	2.1776
S2	1.8433		2.6942	2.7699	2.7699	1.3460	3.6881	2.8753	2.8753	3.7485	3.7485	2.9449	2.9933	2.9449	2.9933
C3	1.5299	2.6942		2.5086	2.5086	3.6984	1.0950	1.0940	1.0940	2.7608	2.7608	2.7492	3.4709	2.7492	3.4709
C4	1.5286	2.7699	2.5086		2.5110	2.8848	2.7498	3.4697	2.7531	1.0964	2.7528	1.0929	1.0947	3.4691	2.7622
C5	1.5286	2.7699	2.5086	2.5110		2.8848	2.7498	2.7531	3.4697	2.7528	1.0964	3.4691	2.7622	1.0929	1.0947
H6	2.3986	1.3460	3.6984	2.8848	2.8848		4.5321	3.9942	3.9942	3.8885	3.8885	3.2424	2.5897	3.2424	2.5897
H7	2.1578	3.6881	1.0950	2.7498	2.7498	4.5321		1.7739	1.7739	2.5478	2.5478	3.0949	3.7592	3.0949	3.7592
H8	2.1778	2.8753	1.0940	3.4697	2.7531	3.9942	1.7739		1.7760	3.7663	3.1105	3.7579	4.3234	2.5406	3.7607
H9	2.1778	2.8753	1.0940	2.7531	3.4697	3.9942	1.7739	1.7760		3.1105	3.7663	2.5406	3.7607	3.7579	4.3234
H10	2.1624	3.7485	2.7608	1.0964	2.7528	3.8885	2.5478	3.7663	3.1105		2.5393	1.7780	1.7720	3.7582	3.1055
H11	2.1624	3.7485	2.7608	2.7528	1.0964	3.8885	2.5478	3.1105	3.7663	2.5393		3.7582	3.1055	1.7780	1.7720
H12	2.1738	2.9449	2.7492	1.0929	3.4691	3.2424	3.0949	3.7579	2.5406	1.7780	3.7582		1.7728	4.3172	3.7684
H13	2.1776	2.9933	3.4709	1.0947	2.7622	2.5897	3.7592	4.3234	3.7607	1.7720	3.1055	1.7728		3.7684	2.5614
H14	2.1738	2.9449	2.7492	3.4691	1.0929	3.2424	3.0949	2.5406	3.7579	3.7582	1.7780	4.3172	3.7684		1.7728
H15	2.1776	2.9933	3.4709	2.7622	1.0947	2.5897	3.7592	3.7607	4.3234	3.1055	1.7720	3.7684	2.5614	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.295	C1	C3	H7	109.464
C1	C3	H8	111.113	C1	C3	H9	111.113
C1	C4	H10	109.837	C1	C4	H12	110.943
C1	C4	H13	111.146	C1	C5	H11	109.837
C1	C5	H14	110.943	C1	C5	H15	111.146
S2	C1	C3	105.640	S2	C1	C4	110.116
S2	C1	C5	110.116	C3	C1	C4	110.212
C3	C1	C5	110.212	C4	C1	C5	110.443
H7	C3	H8	108.267	H7	C3	H9	108.267
H8	C3	H9	108.528	H10	C4	H12	108.613
H10	C4	H13	107.947	H11	C5	H14	108.613
H11	C5	H15	107.947	H12	C4	H13	108.264
H14	C5	H15	108.264

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

using model chemistry: MP3=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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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