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	hartrees
Energy at 0K	-38.336022
Energy at 298.15K	-38.346891
HF Energy	-37.709182
Nuclear repulsion energy	108.352971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3028	32.89
2	A'	3178	3017	36.62
3	A'	3168	3008	50.06
4	A'	3076	2920	23.35
5	A'	3072	2916	39.97
6	A'	2743	2604	14.84
7	A'	1540	1462	9.55
8	A'	1527	1449	9.93
9	A'	1512	1436	0.71
10	A'	1459	1385	1.71
11	A'	1434	1362	12.17
12	A'	1293	1228	0.63
13	A'	1238	1175	50.53
14	A'	1086	1031	2.89
15	A'	973	924	1.20
16	A'	900	854	6.06
17	A'	865	821	1.62
18	A'	616	585	4.19
19	A'	395	375	1.52
20	A'	372	353	0.10
21	A'	315	299	0.09
22	A'	293	278	1.24
23	A"	3188	3027	33.63
24	A"	3184	3022	3.97
25	A"	3164	3004	0.24
26	A"	3070	2914	24.53
27	A"	1529	1451	7.79
28	A"	1508	1431	0.50
29	A"	1502	1426	0.07
30	A"	1434	1362	9.82
31	A"	1280	1215	4.11
32	A"	1075	1021	0.30
33	A"	982	932	0.05
34	A"	965	916	0.59
35	A"	403	382	0.42
36	A"	309	294	2.20
37	A"	297	282	0.04
38	A"	264	251	4.70
39	A"	204	194	17.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.008	0.000
S2	-1.507	0.092	0.000
C3	0.838	1.455	0.000
C4	0.838	-0.737	1.269
C5	0.838	-0.737	-1.269
H6	-1.725	-1.245	0.000
H7	1.943	1.468	0.000
H8	0.482	1.993	-0.897
H9	0.482	1.993	0.897
H10	1.944	-0.757	1.282
H11	1.944	-0.757	-1.282
H12	0.480	-0.224	2.178
H13	0.475	-1.780	1.292
H14	0.480	-0.224	-2.178
H15	0.475	-1.780	-1.292

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8522	1.5450	1.5443	1.5443	2.4092	2.1775	2.1973	2.1973	2.1839	2.1839	2.1926	2.1974	2.1926	2.1974
S2	1.8522		2.7120	2.7915	2.7915	1.3547	3.7143	2.8940	2.8940	3.7782	3.7782	2.9645	3.0171	2.9645	3.0171
C3	1.5450	2.7120		2.5326	2.5326	3.7227	1.1056	1.1045	1.1045	2.7858	2.7858	2.7733	3.5032	2.7733	3.5032
C4	1.5443	2.7915	2.5326		2.5370	2.9042	2.7736	3.5023	2.7773	1.1071	2.7804	1.1033	1.1053	3.5024	2.7892
C5	1.5443	2.7915	2.5326	2.5370		2.9042	2.7736	2.7773	3.5023	2.7804	1.1071	3.5024	2.7892	1.1033	1.1053
H6	2.4092	1.3547	3.7227	2.9042	2.9042		4.5625	4.0200	4.0200	3.9175	3.9175	3.2626	2.6068	3.2626	2.6068
H7	2.1775	3.7143	1.1056	2.7736	2.7736	4.5625		1.7927	1.7927	2.5676	2.5676	3.1222	3.7921	3.1222	3.7921
H8	2.1973	2.8940	1.1045	3.5023	2.7773	4.0200	1.7927		1.7945	3.8005	3.1374	3.7907	4.3625	2.5601	3.7938
H9	2.1973	2.8940	1.1045	2.7773	3.5023	4.0200	1.7927	1.7945		3.1374	3.8005	2.5601	3.7938	3.7907	4.3625
H10	2.1839	3.7782	2.7858	1.1071	2.7804	3.9175	2.5676	3.8005	3.1374		2.5639	1.7976	1.7913	3.7944	3.1363
H11	2.1839	3.7782	2.7858	2.7804	1.1071	3.9175	2.5676	3.1374	3.8005	2.5639		3.7944	3.1363	1.7976	1.7913
H12	2.1926	2.9645	2.7733	1.1033	3.5024	3.2626	3.1222	3.7907	2.5601	1.7976	3.7944		1.7904	4.3552	3.8031
H13	2.1974	3.0171	3.5032	1.1053	2.7892	2.6068	3.7921	4.3625	3.7938	1.7913	3.1363	1.7904		3.8031	2.5849
H14	2.1926	2.9645	2.7733	3.5024	1.1033	3.2626	3.1222	2.5601	3.7907	3.7944	1.7976	4.3552	3.8031		1.7904
H15	2.1974	3.0171	3.5032	2.7892	1.1053	2.6068	3.7921	3.7938	4.3625	3.1363	1.7913	3.8031	2.5849	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.163	C1	C3	H7	109.351
C1	C3	H8	110.970	C1	C3	H9	110.970
C1	C4	H10	109.809	C1	C4	H12	110.716
C1	C4	H13	110.975	C1	C5	H11	109.809
C1	C5	H14	110.716	C1	C5	H15	110.975
S2	C1	C3	105.584	S2	C1	C4	110.219
S2	C1	C5	110.219	C3	C1	C4	110.129
C3	C1	C5	110.129	C4	C1	C5	110.456
H7	C3	H8	108.411	H7	C3	H9	108.411
H8	C3	H9	108.655	H10	C4	H12	108.825
H10	C4	H13	108.128	H11	C5	H14	108.825
H11	C5	H15	108.128	H12	C4	H13	108.316
H14	C5	H15	108.316

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

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

States and conformations

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