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	hartrees
Energy at 0K	-555.673305
Energy at 298.15K	-555.684188
HF Energy	-554.836840
Nuclear repulsion energy	245.669709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3026	14.68
2	A'	3189	3012	15.82
3	A'	3180	3004	24.56
4	A'	3095	2923	11.50
5	A'	3090	2918	20.05
6	A'	2771	2617	1.88
7	A'	1540	1454	6.68
8	A'	1525	1441	8.89
9	A'	1510	1426	0.22
10	A'	1443	1363	0.87
11	A'	1414	1335	9.59
12	A'	1280	1209	0.38
13	A'	1219	1151	39.26
14	A'	1073	1013	1.90
15	A'	965	911	0.63
16	A'	889	839	3.89
17	A'	857	809	1.42
18	A'	615	581	3.13
19	A'	391	369	0.86
20	A'	369	348	0.17
21	A'	311	294	0.07
22	A'	288	272	0.91
23	A"	3202	3024	10.41
24	A"	3197	3020	4.22
25	A"	3176	3000	0.31
26	A"	3087	2916	11.19
27	A"	1527	1442	7.50
28	A"	1506	1423	0.22
29	A"	1500	1416	0.00
30	A"	1414	1336	9.52
31	A"	1267	1197	2.80
32	A"	1063	1004	0.19
33	A"	974	920	0.02
34	A"	956	903	0.48
35	A"	398	376	0.41
36	A"	309	292	2.69
37	A"	294	278	0.15
38	A"	264	249	6.38
39	A"	213	201	10.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.010	0.000
S2	-1.491	0.094	0.000
C3	0.828	1.438	0.000
C4	0.828	-0.730	1.254
C5	0.828	-0.730	-1.254
H6	-1.717	-1.226	0.000
H7	1.921	1.454	0.000
H8	0.478	1.971	-0.886
H9	0.478	1.971	0.886
H10	1.922	-0.753	1.267
H11	1.922	-0.753	-1.267
H12	0.479	-0.224	2.155
H13	0.470	-1.761	1.279
H14	0.479	-0.224	-2.155
H15	0.470	-1.761	-1.279

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8343	1.5286	1.5263	1.5263	2.3900	2.1548	2.1751	2.1751	2.1587	2.1587	2.1698	2.1727	2.1698	2.1727
S2	1.8343		2.6810	2.7624	2.7624	1.3386	3.6734	2.8617	2.8617	3.7381	3.7381	2.9366	2.9870	2.9366	2.9870
C3	1.5286	2.6810		2.5052	2.5052	3.6849	1.0929	1.0917	1.0917	2.7575	2.7575	2.7440	3.4648	2.7440	3.4648
C4	1.5263	2.7624	2.5052		2.5083	2.8809	2.7457	3.4644	2.7490	1.0943	2.7487	1.0907	1.0921	3.4640	2.7589
C5	1.5263	2.7624	2.5052	2.5083		2.8809	2.7457	2.7490	3.4644	2.7487	1.0943	3.4640	2.7589	1.0907	1.0921
H6	2.3900	1.3386	3.6849	2.8809	2.8809		4.5190	3.9784	3.9784	3.8830	3.8830	3.2355	2.5898	3.2355	2.5898
H7	2.1548	3.6734	1.0929	2.7457	2.7457	4.5190		1.7705	1.7705	2.5449	2.5449	3.0888	3.7530	3.0888	3.7530
H8	2.1751	2.8617	1.0917	3.4644	2.7490	3.9784	1.7705		1.7724	3.7607	3.1066	3.7507	4.3156	2.5357	3.7535
H9	2.1751	2.8617	1.0917	2.7490	3.4644	3.9784	1.7705	1.7724		3.1066	3.7607	2.5357	3.7535	3.7507	4.3156
H10	2.1587	3.7381	2.7575	1.0943	2.7487	3.8830	2.5449	3.7607	3.1066		2.5347	1.7751	1.7687	3.7516	3.1007
H11	2.1587	3.7381	2.7575	2.7487	1.0943	3.8830	2.5449	3.1066	3.7607	2.5347		3.7516	3.1007	1.7751	1.7687
H12	2.1698	2.9366	2.7440	1.0907	3.4640	3.2355	3.0888	3.7507	2.5357	1.7751	3.7516		1.7690	4.3095	3.7626
H13	2.1727	2.9870	3.4648	1.0921	2.7589	2.5898	3.7530	4.3156	3.7535	1.7687	3.1007	1.7690		3.7626	2.5590
H14	2.1698	2.9366	2.7440	3.4640	1.0907	3.2355	3.0888	2.5357	3.7507	3.7516	1.7751	4.3095	3.7626		1.7690
H15	2.1727	2.9870	3.4648	2.7589	1.0921	2.5898	3.7530	3.7535	4.3156	3.1007	1.7687	3.7626	2.5590	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.493	C1	C3	H7	109.443
C1	C3	H8	111.118	C1	C3	H9	111.118
C1	C4	H10	109.829	C1	C4	H12	110.921
C1	C4	H13	111.070	C1	C5	H11	109.829
C1	C5	H14	110.921	C1	C5	H15	111.070
S2	C1	C3	105.369	S2	C1	C4	110.239
S2	C1	C5	110.239	C3	C1	C4	110.184
C3	C1	C5	110.184	C4	C1	C5	110.511
H7	C3	H8	108.272	H7	C3	H9	108.272
H8	C3	H9	108.530	H10	C4	H12	108.667
H10	C4	H13	107.989	H11	C5	H14	108.667
H11	C5	H15	107.989	H12	C4	H13	108.278
H14	C5	H15	108.278

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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

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