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	hartrees
Energy at 0K	-555.773963
Energy at 298.15K	-555.784769
HF Energy	-554.836664
Nuclear repulsion energy	244.640456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3160	3160
2	A'	3144	3144
3	A'	3136	3136
4	A'	3065	3065
5	A'	3059	3059
6	A'	2715	2715
7	A'	1533	1533
8	A'	1519	1519
9	A'	1505	1505
10	A'	1445	1445
11	A'	1417	1417
12	A'	1276	1276
13	A'	1216	1216
14	A'	1069	1069
15	A'	957	957
16	A'	883	883
17	A'	847	847
18	A'	604	604
19	A'	389	389
20	A'	366	366
21	A'	303	303
22	A'	284	284
23	A"	3158	3158
24	A"	3153	3153
25	A"	3132	3132
26	A"	3056	3056
27	A"	1521	1521
28	A"	1502	1502
29	A"	1496	1496
30	A"	1417	1417
31	A"	1262	1262
32	A"	1058	1058
33	A"	971	971
34	A"	949	949
35	A"	396	396
36	A"	303	303
37	A"	287	287
38	A"	255	255
39	A"	205	205

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.009	0.000
S2	-1.499	0.092	0.000
C3	0.833	1.445	0.000
C4	0.833	-0.732	1.259
C5	0.833	-0.732	-1.259
H6	-1.723	-1.232	0.000
H7	1.928	1.461	0.000
H8	0.482	1.979	-0.888
H9	0.482	1.979	0.888
H10	1.929	-0.756	1.272
H11	1.929	-0.756	-1.272
H12	0.484	-0.224	2.162
H13	0.472	-1.765	1.285
H14	0.484	-0.224	-2.162
H15	0.472	-1.765	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8454	1.5342	1.5324	1.5324	2.4014	2.1619	2.1816	2.1816	2.1659	2.1659	2.1771	2.1798	2.1771	2.1798
S2	1.8454		2.6966	2.7757	2.7757	1.3430	3.6912	2.8768	2.8768	3.7540	3.7540	2.9510	2.9975	2.9510	2.9975
C3	1.5342	2.6966		2.5150	2.5150	3.7017	1.0955	1.0940	1.0940	2.7683	2.7683	2.7534	3.4764	2.7534	3.4764
C4	1.5324	2.7757	2.5150		2.5183	2.8930	2.7560	3.4761	2.7586	1.0966	2.7583	1.0930	1.0944	3.4760	2.7695
C5	1.5324	2.7757	2.5150	2.5183		2.8930	2.7560	2.7586	3.4761	2.7583	1.0966	3.4760	2.7695	1.0930	1.0944
H6	2.4014	1.3430	3.7017	2.8930	2.8930		4.5375	3.9955	3.9955	3.8967	3.8967	3.2501	2.5986	3.2501	2.5986
H7	2.1619	3.6912	1.0955	2.7560	2.7560	4.5375		1.7745	1.7745	2.5560	2.5560	3.0982	3.7656	3.0982	3.7656
H8	2.1816	2.8768	1.0940	3.4761	2.7586	3.9955	1.7745		1.7763	3.7735	3.1178	3.7623	4.3288	2.5446	3.7647
H9	2.1816	2.8768	1.0940	2.7586	3.4761	3.9955	1.7745	1.7763		3.1178	3.7735	2.5446	3.7647	3.7623	4.3288
H10	2.1659	3.7540	2.7683	1.0966	2.7583	3.8967	2.5560	3.7735	3.1178		2.5436	1.7785	1.7726	3.7631	3.1112
H11	2.1659	3.7540	2.7683	2.7583	1.0966	3.8967	2.5560	3.1178	3.7735	2.5436		3.7631	3.1112	1.7785	1.7726
H12	2.1771	2.9510	2.7534	1.0930	3.4760	3.2501	3.0982	3.7623	2.5446	1.7785	3.7631		1.7729	4.3237	3.7757
H13	2.1798	2.9975	3.4764	1.0944	2.7695	2.5986	3.7656	4.3288	3.7647	1.7726	3.1112	1.7729		3.7757	2.5701
H14	2.1771	2.9510	2.7534	3.4760	1.0930	3.2501	3.0982	2.5446	3.7623	3.7631	1.7785	4.3237	3.7757		1.7729
H15	2.1798	2.9975	3.4764	2.7695	1.0944	2.5986	3.7656	3.7647	4.3288	3.1112	1.7726	3.7757	2.5701	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.459	C1	C3	H7	109.458
C1	C3	H8	111.101	C1	C3	H9	111.101
C1	C4	H10	109.834	C1	C4	H12	110.938
C1	C4	H13	111.061	C1	C5	H11	109.834
C1	C5	H14	110.938	C1	C5	H15	111.061
S2	C1	C3	105.489	S2	C1	C4	110.174
S2	C1	C5	110.174	C3	C1	C4	110.193
C3	C1	C5	110.193	C4	C1	C5	110.507
H7	C3	H8	108.275	H7	C3	H9	108.275
H8	C3	H9	108.543	H10	C4	H12	108.636
H10	C4	H13	107.996	H11	C5	H14	108.636
H11	C5	H15	107.996	H12	C4	H13	108.289
H14	C5	H15	108.289

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

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

States and conformations

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