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	hartrees
Energy at 0K	-555.545238
Energy at 298.15K	-555.556125
HF Energy	-554.804743
Nuclear repulsion energy	244.276237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3148	3006
2	A'	3135	2993
3	A'	3124	2982
4	A'	3054	2916
5	A'	3046	2909
6	A'	2701	2579
7	A'	1557	1487
8	A'	1544	1474
9	A'	1531	1462
10	A'	1471	1404
11	A'	1443	1378
12	A'	1298	1239
13	A'	1240	1184
14	A'	1085	1036
15	A'	971	927
16	A'	896	856
17	A'	854	815
18	A'	608	581
19	A'	403	384
20	A'	376	359
21	A'	311	297
22	A'	292	279
23	A"	3147	3005
24	A"	3142	3000
25	A"	3119	2978
26	A"	3043	2905
27	A"	1545	1476
28	A"	1528	1459
29	A"	1522	1453
30	A"	1443	1378
31	A"	1283	1225
32	A"	1073	1024
33	A"	989	944
34	A"	962	919
35	A"	410	391
36	A"	311	297
37	A"	293	280
38	A"	262	250
39	A"	210	200

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.007	0.000
S2	-1.503	0.090	0.000
C3	0.834	1.446	0.000
C4	0.834	-0.731	1.259
C5	0.834	-0.731	-1.259
H6	-1.716	-1.243	0.000
H7	1.933	1.462	0.000
H8	0.482	1.982	-0.891
H9	0.482	1.982	0.891
H10	1.934	-0.752	1.273
H11	1.934	-0.752	-1.273
H12	0.481	-0.224	2.165
H13	0.475	-1.769	1.284
H14	0.481	-0.224	-2.165
H15	0.475	-1.769	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8509	1.5337	1.5322	1.5322	2.4028	2.1633	2.1844	2.1844	2.1681	2.1681	2.1799	2.1839	2.1799	2.1839
S2	1.8509		2.7020	2.7788	2.7788	1.3498	3.6996	2.8835	2.8835	3.7610	3.7610	2.9534	3.0030	2.9534	3.0030
C3	1.5337	2.7020		2.5154	2.5154	3.7056	1.0989	1.0979	1.0979	2.7687	2.7687	2.7568	3.4811	2.7568	3.4811
C4	1.5322	2.7788	2.5154		2.5177	2.8891	2.7575	3.4800	2.7608	1.1004	2.7608	1.0969	1.0987	3.4792	2.7698
C5	1.5322	2.7788	2.5154	2.5177		2.8891	2.7575	2.7608	3.4800	2.7608	1.1004	3.4792	2.7698	1.0969	1.0987
H6	2.4028	1.3498	3.7056	2.8891	2.8891		4.5418	4.0030	4.0030	3.8964	3.8964	3.2484	2.5930	3.2484	2.5930
H7	2.1633	3.6996	1.0989	2.7575	2.7575	4.5418		1.7802	1.7802	2.5546	2.5546	3.1042	3.7706	3.1042	3.7706
H8	2.1844	2.8835	1.0979	3.4800	2.7608	4.0030	1.7802		1.7826	3.7778	3.1196	3.7691	4.3365	2.5471	3.7720
H9	2.1844	2.8835	1.0979	2.7608	3.4800	4.0030	1.7802	1.7826		3.1196	3.7778	2.5471	3.7720	3.7691	4.3365
H10	2.1681	3.7610	2.7687	1.1004	2.7608	3.8964	2.5546	3.7778	3.1196		2.5465	1.7848	1.7787	3.7698	3.1148
H11	2.1681	3.7610	2.7687	2.7608	1.1004	3.8964	2.5546	3.1196	3.7778	2.5465		3.7698	3.1148	1.7848	1.7787
H12	2.1799	2.9534	2.7568	1.0969	3.4792	3.2484	3.1042	3.7691	2.5471	1.7848	3.7698		1.7793	4.3298	3.7793
H13	2.1839	3.0030	3.4811	1.0987	2.7698	2.5930	3.7706	4.3365	3.7720	1.7787	3.1148	1.7793		3.7793	2.5676
H14	2.1799	2.9534	2.7568	3.4792	1.0969	3.2484	3.1042	2.5471	3.7691	3.7698	1.7848	4.3298	3.7793		1.7793
H15	2.1839	3.0030	3.4811	2.7698	1.0987	2.5930	3.7706	3.7720	4.3365	3.1148	1.7787	3.7793	2.5676	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.040	C1	C3	H7	109.410
C1	C3	H8	111.130	C1	C3	H9	111.130
C1	C4	H10	109.795	C1	C4	H12	110.939
C1	C4	H13	111.147	C1	C5	H11	109.795
C1	C5	H14	110.939	C1	C5	H15	111.147
S2	C1	C3	105.558	S2	C1	C4	110.088
S2	C1	C5	110.088	C3	C1	C4	110.256
C3	C1	C5	110.256	C4	C1	C5	110.489
H7	C3	H8	108.265	H7	C3	H9	108.265
H8	C3	H9	108.551	H10	C4	H12	108.638
H10	C4	H13	107.966	H11	C5	H14	108.638
H11	C5	H15	107.966	H12	C4	H13	108.266
H14	C5	H15	108.266

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

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

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