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	hartrees
Energy at 0K	-556.314277
Energy at 298.15K
HF Energy	-556.065141
Nuclear repulsion energy	244.333407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3165	27.27
2	A'	3150	3150	30.14
3	A'	3139	3139	44.73
4	A'	3073	3073	26.22
5	A'	3064	3064	39.52
6	A'	2733	2733	12.89
7	A'	1539	1539	9.97
8	A'	1526	1526	11.15
9	A'	1512	1512	0.24
10	A'	1456	1456	1.05
11	A'	1427	1427	10.36
12	A'	1276	1276	0.45
13	A'	1219	1219	40.14
14	A'	1078	1078	1.80
15	A'	960	960	0.55
16	A'	889	889	5.03
17	A'	838	838	2.13
18	A'	596	596	5.78
19	A'	400	400	1.47
20	A'	372	372	0.13
21	A'	303	303	0.39
22	A'	288	288	0.74
23	A"	3164	3164	26.06
24	A"	3159	3159	6.30
25	A"	3134	3134	0.72
26	A"	3060	3060	22.43
27	A"	1527	1527	9.95
28	A"	1508	1508	0.11
29	A"	1502	1502	0.00
30	A"	1427	1427	11.37
31	A"	1262	1262	2.54
32	A"	1065	1065	0.10
33	A"	984	984	0.02
34	A"	951	951	0.06
35	A"	406	406	0.57
36	A"	307	307	1.88
37	A"	284	284	0.00
38	A"	249	249	3.95
39	A"	197	197	13.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.008	0.000
S2	-1.506	0.091	0.000
C3	0.836	1.445	0.000
C4	0.836	-0.732	1.259
C5	0.836	-0.732	-1.259
H6	-1.729	-1.232	0.000
H7	1.929	1.462	0.000
H8	0.487	1.980	-0.886
H9	0.487	1.980	0.886
H10	1.930	-0.753	1.274
H11	1.930	-0.753	-1.274
H12	0.486	-0.229	2.161
H13	0.481	-1.765	1.284
H14	0.486	-0.229	-2.161
H15	0.481	-1.765	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8571	1.5328	1.5316	1.5316	2.4112	2.1586	2.1810	2.1810	2.1634	2.1634	2.1768	2.1801	2.1768	2.1801
S2	1.8571		2.7050	2.7831	2.7831	1.3419	3.6983	2.8856	2.8856	3.7608	3.7608	2.9564	3.0068	2.9564	3.0068
C3	1.5328	2.7050		2.5149	2.5149	3.7076	1.0932	1.0919	1.0919	2.7666	2.7666	2.7563	3.4757	2.7563	3.4757
C4	1.5316	2.7831	2.5149		2.5172	2.9004	2.7557	3.4750	2.7595	1.0947	2.7593	1.0908	1.0925	3.4742	2.7673
C5	1.5316	2.7831	2.5149	2.5172		2.9004	2.7557	2.7595	3.4750	2.7593	1.0947	3.4742	2.7673	1.0908	1.0925
H6	2.4112	1.3419	3.7076	2.9004	2.9004		4.5430	4.0019	4.0019	3.9042	3.9042	3.2529	2.6107	3.2529	2.6107
H7	2.1586	3.6983	1.0932	2.7557	2.7557	4.5430		1.7692	1.7692	2.5557	2.5557	3.1007	3.7631	3.1007	3.7631
H8	2.1810	2.8856	1.0919	3.4750	2.7595	4.0019	1.7692		1.7722	3.7706	3.1146	3.7639	4.3283	2.5508	3.7660
H9	2.1810	2.8856	1.0919	2.7595	3.4750	4.0019	1.7692	1.7722		3.1146	3.7706	2.5508	3.7660	3.7639	4.3283
H10	2.1634	3.7608	2.7666	1.0947	2.7593	3.9042	2.5557	3.7706	3.1146		2.5486	1.7740	1.7677	3.7634	3.1096
H11	2.1634	3.7608	2.7666	2.7593	1.0947	3.9042	2.5557	3.1146	3.7706	2.5486		3.7634	3.1096	1.7740	1.7677
H12	2.1768	2.9564	2.7563	1.0908	3.4742	3.2529	3.1007	3.7639	2.5508	1.7740	3.7634		1.7685	4.3224	3.7720
H13	2.1801	3.0068	3.4757	1.0925	2.7673	2.6107	3.7631	4.3283	3.7660	1.7677	3.1096	1.7685		3.7720	2.5681
H14	2.1768	2.9564	2.7563	3.4742	1.0908	3.2529	3.1007	2.5508	3.7639	3.7634	1.7740	4.3224	3.7720		1.7685
H15	2.1801	3.0068	3.4757	2.7673	1.0925	2.6107	3.7631	3.7660	4.3283	3.1096	1.7677	3.7720	2.5681	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.504	C1	C3	H7	109.430
C1	C3	H8	111.279	C1	C3	H9	111.279
C1	C4	H10	109.812	C1	C4	H12	111.099
C1	C4	H13	111.265	C1	C5	H11	109.812
C1	C5	H14	111.099	C1	C5	H15	111.265
S2	C1	C3	105.473	S2	C1	C4	110.059
S2	C1	C5	110.059	C3	C1	C4	110.307
C3	C1	C5	110.307	C4	C1	C5	110.523
H7	C3	H8	108.129	H7	C3	H9	108.129
H8	C3	H9	108.489	H10	C4	H12	108.526
H10	C4	H13	107.844	H11	C5	H14	108.526
H11	C5	H15	107.844	H12	C4	H13	108.191
H14	C5	H15	108.191

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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: B2PLYP=FULLultrafine/6-31+G**

States and conformations

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