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	hartrees
Energy at 0K	-555.794187
Energy at 298.15K	-555.804968
HF Energy	-554.899655
Nuclear repulsion energy	246.170877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3016	19.12
2	A'	3156	3003	20.45
3	A'	3146	2994	32.89
4	A'	3067	2918	17.15
5	A'	3061	2912	28.18
6	A'	2761	2627	2.35
7	A'	1524	1450	7.54
8	A'	1509	1436	10.26
9	A'	1495	1423	0.17
10	A'	1427	1358	1.07
11	A'	1399	1332	10.78
12	A'	1268	1206	0.17
13	A'	1208	1149	30.88
14	A'	1063	1012	1.61
15	A'	958	912	0.28
16	A'	884	841	3.06
17	A'	850	808	1.10
18	A'	611	581	2.63
19	A'	387	368	0.99
20	A'	365	348	0.05
21	A'	303	288	0.16
22	A'	285	272	0.68
23	A"	3168	3014	16.14
24	A"	3163	3010	5.62
25	A"	3142	2990	0.59
26	A"	3058	2910	16.19
27	A"	1511	1437	8.81
28	A"	1491	1419	0.20
29	A"	1485	1413	0.00
30	A"	1400	1332	11.50
31	A"	1256	1195	1.88
32	A"	1053	1002	0.19
33	A"	968	921	0.01
34	A"	950	904	0.09
35	A"	395	376	0.51
36	A"	305	290	1.89
37	A"	285	271	0.00
38	A"	250	237	5.20
39	A"	193	183	8.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.012	0.000
S2	-1.487	0.099	0.000
C3	0.826	1.431	0.000
C4	0.826	-0.731	1.251
C5	0.826	-0.731	-1.251
H6	-1.699	-1.219	0.000
H7	1.916	1.442	0.000
H8	0.475	1.961	-0.885
H9	0.475	1.961	0.885
H10	1.917	-0.756	1.262
H11	1.917	-0.756	-1.262
H12	0.477	-0.222	2.148
H13	0.461	-1.758	1.275
H14	0.477	-0.222	-2.148
H15	0.461	-1.758	-1.275

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8309	1.5227	1.5221	1.5221	2.3699	2.1436	2.1668	2.1668	2.1522	2.1522	2.1623	2.1646	2.1623	2.1646
S2	1.8309		2.6684	2.7569	2.7569	1.3351	3.6578	2.8455	2.8455	3.7299	3.7299	2.9278	2.9774	2.9278	2.9774
C3	1.5227	2.6684		2.4982	2.4982	3.6600	1.0904	1.0895	1.0895	2.7516	2.7516	2.7327	3.4536	2.7327	3.4536
C4	1.5221	2.7569	2.4982		2.5023	2.8593	2.7342	3.4545	2.7392	1.0922	2.7405	1.0884	1.0897	3.4545	2.7506
C5	1.5221	2.7569	2.4982	2.5023		2.8593	2.7342	2.7392	3.4545	2.7405	1.0922	3.4545	2.7506	1.0884	1.0897
H6	2.3699	1.3351	3.6600	2.8593	2.8593		4.4884	3.9522	3.9522	3.8580	3.8580	3.2158	2.5650	3.2158	2.5650
H7	2.1436	3.6578	1.0904	2.7342	2.7342	4.4884		1.7690	1.7690	2.5349	2.5349	3.0744	3.7388	3.0744	3.7388
H8	2.1668	2.8455	1.0895	3.4545	2.7392	3.9522	1.7690		1.7704	3.7517	3.0993	3.7369	4.3003	2.5217	3.7389
H9	2.1668	2.8455	1.0895	2.7392	3.4545	3.9522	1.7690	1.7704		3.0993	3.7517	2.5217	3.7389	3.7369	4.3003
H10	2.1522	3.7299	2.7516	1.0922	2.7405	3.8580	2.5349	3.7517	3.0993		2.5248	1.7731	1.7675	3.7403	3.0919
H11	2.1522	3.7299	2.7516	2.7405	1.0922	3.8580	2.5349	3.0993	3.7517	2.5248		3.7403	3.0919	1.7731	1.7675
H12	2.1623	2.9278	2.7327	1.0884	3.4545	3.2158	3.0744	3.7369	2.5217	1.7731	3.7403		1.7668	4.2957	3.7512
H13	2.1646	2.9774	3.4536	1.0897	2.7506	2.5650	3.7388	4.3003	3.7389	1.7675	3.0919	1.7668		3.7512	2.5491
H14	2.1623	2.9278	2.7327	3.4545	1.0884	3.2158	3.0744	2.5217	3.7369	3.7403	1.7731	4.2957	3.7512		1.7668
H15	2.1646	2.9774	3.4536	2.7506	1.0897	2.5650	3.7388	3.7389	4.3003	3.0919	1.7675	3.7512	2.5491	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.657	C1	C3	H7	109.112
C1	C3	H8	111.005	C1	C3	H9	111.005
C1	C4	H10	109.731	C1	C4	H12	110.756
C1	C4	H13	110.857	C1	C5	H11	109.731
C1	C5	H14	110.756	C1	C5	H15	110.857
S2	C1	C3	105.065	S2	C1	C4	110.274
S2	C1	C5	110.274	C3	C1	C4	110.266
C3	C1	C5	110.266	C4	C1	C5	110.566
H7	C3	H8	108.483	H7	C3	H9	108.483
H8	C3	H9	108.684	H10	C4	H12	108.802
H10	C4	H13	108.213	H11	C5	H14	108.802
H11	C5	H15	108.213	H12	C4	H13	108.414
H14	C5	H15	108.414

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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