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	hartrees
Energy at 0K	-555.708038
Energy at 298.15K	-555.718758
HF Energy	-554.847292
Nuclear repulsion energy	242.586915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3105	2988
2	A'	3087	2972
3	A'	3079	2963
4	A'	3010	2897
5	A'	3003	2890
6	A'	2667	2567
7	A'	1494	1438
8	A'	1482	1426
9	A'	1467	1412
10	A'	1410	1357
11	A'	1383	1331
12	A'	1258	1210
13	A'	1188	1143
14	A'	1047	1008
15	A'	941	906
16	A'	865	832
17	A'	832	800
18	A'	588	566
19	A'	392	377
20	A'	365	351
21	A'	297	286
22	A'	284	273
23	A"	3103	2986
24	A"	3097	2981
25	A"	3074	2959
26	A"	2999	2887
27	A"	1482	1426
28	A"	1464	1409
29	A"	1458	1404
30	A"	1383	1331
31	A"	1245	1198
32	A"	1037	998
33	A"	951	916
34	A"	933	898
35	A"	397	382
36	A"	300	288
37	A"	278	267
38	A"	244	235
39	A"	187	180

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	-0.006	0.000
S2	-1.514	0.088	0.000
C3	0.840	1.457	0.000
C4	0.840	-0.734	1.267
C5	0.840	-0.734	-1.267
H6	-1.729	-1.253	0.000
H7	1.946	1.478	0.000
H8	0.482	1.994	-0.897
H9	0.482	1.994	0.897
H10	1.948	-0.763	1.284
H11	1.948	-0.763	-1.284
H12	0.485	-0.220	2.177
H13	0.469	-1.776	1.292
H14	0.485	-0.220	-2.177
H15	0.469	-1.776	-1.292

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8716	1.5415	1.5399	1.5399	2.4287	2.1763	2.1964	2.1964	2.1813	2.1813	2.1918	2.1943	2.1918	2.1943
S2	1.8716		2.7231	2.7975	2.7975	1.3588	3.7294	2.9024	2.9024	3.7894	3.7894	2.9723	3.0135	2.9723	3.0135
C3	1.5415	2.7231		2.5313	2.5313	3.7344	1.1068	1.1055	1.1055	2.7934	2.7934	2.7708	3.5013	2.7708	3.5013
C4	1.5399	2.7975	2.5313		2.5345	2.9114	2.7793	3.5013	2.7768	1.1084	2.7812	1.1044	1.1059	3.5010	2.7881
C5	1.5399	2.7975	2.5313	2.5345		2.9114	2.7793	2.7768	3.5013	2.7812	1.1084	3.5010	2.7881	1.1044	1.1059
H6	2.4287	1.3588	3.7344	2.9114	2.9114		4.5794	4.0302	4.0302	3.9255	3.9255	3.2732	2.6033	3.2732	2.6033
H7	2.1763	3.7294	1.1068	2.7793	2.7793	4.5794		1.7934	1.7934	2.5824	2.5824	3.1237	3.8000	3.1237	3.8000
H8	2.1964	2.9024	1.1055	3.5013	2.7768	4.0302	1.7934		1.7948	3.8089	3.1464	3.7888	4.3600	2.5572	3.7910
H9	2.1964	2.9024	1.1055	2.7768	3.5013	4.0302	1.7934	1.7948		3.1464	3.8089	2.5572	3.7910	3.7888	4.3600
H10	2.1813	3.7894	2.7934	1.1084	2.7812	3.9255	2.5824	3.8089	3.1464		2.5673	1.7982	1.7923	3.7966	3.1381
H11	2.1813	3.7894	2.7934	2.7812	1.1084	3.9255	2.5824	3.1464	3.8089	2.5673		3.7966	3.1381	1.7982	1.7923
H12	2.1918	2.9723	2.7708	1.1044	3.5010	3.2732	3.1237	3.7888	2.5572	1.7982	3.7966		1.7908	4.3550	3.8029
H13	2.1943	3.0135	3.5013	1.1059	2.7881	2.6033	3.8000	4.3600	3.7910	1.7923	3.1381	1.7908		3.8029	2.5845
H14	2.1918	2.9723	2.7708	3.5010	1.1044	3.2732	3.1237	2.5572	3.7888	3.7966	1.7982	4.3550	3.8029		1.7908
H15	2.1943	3.0135	3.5013	2.7881	1.1059	2.6033	3.8000	3.7910	4.3600	3.1381	1.7923	3.8029	2.5845	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.198	C1	C3	H7	109.425
C1	C3	H8	111.075	C1	C3	H9	111.075
C1	C4	H10	109.832	C1	C4	H12	110.892
C1	C4	H13	110.999	C1	C5	H11	109.832
C1	C5	H14	110.892	C1	C5	H15	110.999
S2	C1	C3	105.438	S2	C1	C4	109.790
S2	C1	C5	109.790	C3	C1	C4	110.466
C3	C1	C5	110.466	C4	C1	C5	110.757
H7	C3	H8	108.322	H7	C3	H9	108.322
H8	C3	H9	108.537	H10	C4	H12	108.718
H10	C4	H13	108.085	H11	C5	H14	108.718
H11	C5	H15	108.085	H12	C4	H13	108.233
H14	C5	H15	108.233

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ

States and conformations

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