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	hartrees
Energy at 0K	-555.547450
Energy at 298.15K	-555.558329
HF Energy	-554.804670
Nuclear repulsion energy	244.190461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3140	3021
2	A'	3126	3007
3	A'	3115	2997
4	A'	3050	2934
5	A'	3042	2927
6	A'	2682	2580
7	A'	1556	1497
8	A'	1542	1484
9	A'	1530	1472
10	A'	1472	1416
11	A'	1444	1389
12	A'	1298	1249
13	A'	1239	1192
14	A'	1085	1044
15	A'	971	934
16	A'	897	863
17	A'	853	821
18	A'	608	585
19	A'	403	387
20	A'	376	362
21	A'	310	299
22	A'	292	281
23	A"	3138	3020
24	A"	3133	3015
25	A"	3110	2992
26	A"	3038	2923
27	A"	1544	1485
28	A"	1527	1469
29	A"	1520	1462
30	A"	1444	1389
31	A"	1284	1235
32	A"	1073	1032
33	A"	989	952
34	A"	962	926
35	A"	410	394
36	A"	311	300
37	A"	292	281
38	A"	261	251
39	A"	208	200

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.007	0.000
S2	-1.504	0.090	0.000
C3	0.834	1.447	0.000
C4	0.834	-0.731	1.259
C5	0.834	-0.731	-1.259
H6	-1.717	-1.244	0.000
H7	1.933	1.463	0.000
H8	0.482	1.983	-0.892
H9	0.482	1.983	0.892
H10	1.935	-0.752	1.274
H11	1.935	-0.752	-1.274
H12	0.481	-0.223	2.165
H13	0.475	-1.770	1.284
H14	0.481	-0.223	-2.165
H15	0.475	-1.770	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8515	1.5342	1.5328	1.5328	2.4050	2.1641	2.1848	2.1848	2.1686	2.1686	2.1804	2.1844	2.1804	2.1844
S2	1.8515		2.7032	2.7797	2.7797	1.3513	3.7010	2.8845	2.8845	3.7621	3.7621	2.9542	3.0038	2.9542	3.0038
C3	1.5342	2.7032		2.5162	2.5162	3.7084	1.0992	1.0981	1.0981	2.7694	2.7694	2.7575	3.4820	2.7575	3.4820
C4	1.5328	2.7797	2.5162		2.5187	2.8911	2.7584	3.4809	2.7614	1.1007	2.7617	1.0971	1.0989	3.4802	2.7706
C5	1.5328	2.7797	2.5162	2.5187		2.8911	2.7584	2.7614	3.4809	2.7617	1.1007	3.4802	2.7706	1.0971	1.0989
H6	2.4050	1.3513	3.7084	2.8911	2.8911		4.5448	4.0056	4.0056	3.8987	3.8987	3.2503	2.5944	3.2503	2.5944
H7	2.1641	3.7010	1.0992	2.7584	2.7584	4.5448		1.7808	1.7808	2.5552	2.5552	3.1050	3.7716	3.1050	3.7716
H8	2.1848	2.8845	1.0981	3.4809	2.7614	4.0056	1.7808		1.7831	3.7786	3.1202	3.7699	4.3375	2.5475	3.7728
H9	2.1848	2.8845	1.0981	2.7614	3.4809	4.0056	1.7808	1.7831		3.1202	3.7786	2.5475	3.7728	3.7699	4.3375
H10	2.1686	3.7621	2.7694	1.1007	2.7617	3.8987	2.5552	3.7786	3.1202		2.5473	1.7852	1.7792	3.7708	3.1156
H11	2.1686	3.7621	2.7694	2.7617	1.1007	3.8987	2.5552	3.1202	3.7786	2.5473		3.7708	3.1156	1.7852	1.7792
H12	2.1804	2.9542	2.7575	1.0971	3.4802	3.2503	3.1050	3.7699	2.5475	1.7852	3.7708		1.7798	4.3308	3.7802
H13	2.1844	3.0038	3.4820	1.0989	2.7706	2.5944	3.7716	4.3375	3.7728	1.7792	3.1156	1.7798		3.7802	2.5681
H14	2.1804	2.9542	2.7575	3.4802	1.0971	3.2503	3.1050	2.5475	3.7699	3.7708	1.7852	4.3308	3.7802		1.7798
H15	2.1844	3.0038	3.4820	2.7706	1.0989	2.5944	3.7716	3.7728	4.3375	3.1156	1.7792	3.7802	2.5681	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.077	C1	C3	H7	109.414
C1	C3	H8	111.112	C1	C3	H9	111.112
C1	C4	H10	109.786	C1	C4	H12	110.928
C1	C4	H13	111.136	C1	C5	H11	109.786
C1	C5	H14	110.928	C1	C5	H15	111.136
S2	C1	C3	105.570	S2	C1	C4	110.083
S2	C1	C5	110.083	C3	C1	C4	110.251
C3	C1	C5	110.251	C4	C1	C5	110.494
H7	C3	H8	108.277	H7	C3	H9	108.277
H8	C3	H9	108.562	H10	C4	H12	108.643
H10	C4	H13	107.973	H11	C5	H14	108.643
H11	C5	H15	107.973	H12	C4	H13	108.286
H14	C5	H15	108.286

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

using model chemistry: CCSD(T)/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: CCSD(T)/6-31G*

States and conformations

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