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	hartrees
Energy at 0K	-556.360160
Energy at 298.15K	-556.370966
HF Energy	-556.069599
Nuclear repulsion energy	244.905322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3160	21.97
2	A'	3144	3144	25.18
3	A'	3134	3134	32.60
4	A'	3068	3068	18.04
5	A'	3060	3060	27.62
6	A'	2719	2719	5.50
7	A'	1534	1534	5.34
8	A'	1520	1520	7.40
9	A'	1505	1505	0.28
10	A'	1444	1444	0.37
11	A'	1415	1415	6.90
12	A'	1272	1272	0.75
13	A'	1212	1212	41.91
14	A'	1072	1072	1.63
15	A'	956	956	0.62
16	A'	885	885	3.77
17	A'	839	839	1.69
18	A'	598	598	4.61
19	A'	392	392	0.82
20	A'	368	368	0.30
21	A'	301	301	0.20
22	A'	283	283	0.70
23	A"	3158	3158	19.98
24	A"	3153	3153	4.96
25	A"	3129	3129	0.72
26	A"	3056	3056	14.74
27	A"	1522	1522	6.43
28	A"	1502	1502	0.23
29	A"	1495	1495	0.00
30	A"	1416	1416	6.55
31	A"	1258	1258	3.61
32	A"	1062	1062	0.08
33	A"	978	978	0.01
34	A"	948	948	0.23
35	A"	399	399	0.36
36	A"	304	304	2.60
37	A"	284	284	0.01
38	A"	255	255	6.14
39	A"	207	207	9.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.010	0.000
S2	-1.499	0.093	0.000
C3	0.832	1.442	0.000
C4	0.832	-0.732	1.257
C5	0.832	-0.732	-1.257
H6	-1.734	-1.228	0.000
H7	1.925	1.461	0.000
H8	0.483	1.977	-0.885
H9	0.483	1.977	0.885
H10	1.926	-0.756	1.272
H11	1.926	-0.756	-1.272
H12	0.485	-0.227	2.159
H13	0.474	-1.763	1.284
H14	0.485	-0.227	-2.159
H15	0.474	-1.763	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8469	1.5313	1.5290	1.5290	2.4098	2.1583	2.1791	2.1791	2.1623	2.1623	2.1739	2.1766	2.1739	2.1766
S2	1.8469		2.6934	2.7739	2.7739	1.3417	3.6870	2.8743	2.8743	3.7512	3.7512	2.9491	2.9972	2.9491	2.9972
C3	1.5313	2.6934		2.5107	2.5107	3.7035	1.0929	1.0916	1.0916	2.7654	2.7654	2.7504	3.4708	2.7504	3.4708
C4	1.5290	2.7739	2.5107		2.5134	2.9005	2.7530	3.4705	2.7557	1.0944	2.7551	1.0904	1.0920	3.4698	2.7653
C5	1.5290	2.7739	2.5107	2.5134		2.9005	2.7530	2.7557	3.4705	2.7551	1.0944	3.4698	2.7653	1.0904	1.0920
H6	2.4098	1.3417	3.7035	2.9005	2.9005		4.5407	3.9963	3.9963	3.9038	3.9038	3.2537	2.6094	3.2537	2.6094
H7	2.1583	3.6870	1.0929	2.7530	2.7530	4.5407		1.7688	1.7688	2.5559	2.5559	3.0952	3.7608	3.0952	3.7608
H8	2.1791	2.8743	1.0916	3.4705	2.7557	3.9963	1.7688		1.7708	3.7690	3.1147	3.7577	4.3230	2.5446	3.7604
H9	2.1791	2.8743	1.0916	2.7557	3.4705	3.9963	1.7688	1.7708		3.1147	3.7690	2.5446	3.7604	3.7577	4.3230
H10	2.1623	3.7512	2.7654	1.0944	2.7551	3.9038	2.5559	3.7690	3.1147		2.5436	1.7734	1.7672	3.7584	3.1072
H11	2.1623	3.7512	2.7654	2.7551	1.0944	3.9038	2.5559	3.1147	3.7690	2.5436		3.7584	3.1072	1.7734	1.7672
H12	2.1739	2.9491	2.7504	1.0904	3.4698	3.2537	3.0952	3.7577	2.5446	1.7734	3.7584		1.7676	4.3171	3.7696
H13	2.1766	2.9972	3.4708	1.0920	2.7653	2.6094	3.7608	4.3230	3.7604	1.7672	3.1072	1.7676		3.7696	2.5679
H14	2.1739	2.9491	2.7504	3.4698	1.0904	3.2537	3.0952	2.5446	3.7577	3.7584	1.7734	4.3171	3.7696		1.7676
H15	2.1766	2.9972	3.4708	2.7653	1.0920	2.6094	3.7608	3.7604	4.3230	3.1072	1.7672	3.7696	2.5679	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.909	C1	C3	H7	109.527
C1	C3	H8	111.259	C1	C3	H9	111.259
C1	C4	H10	109.917	C1	C4	H12	111.075
C1	C4	H13	111.195	C1	C5	H11	109.917
C1	C5	H14	111.075	C1	C5	H15	111.195
S2	C1	C3	105.365	S2	C1	C4	110.151
S2	C1	C5	110.151	C3	C1	C4	110.251
C3	C1	C5	110.251	C4	C1	C5	110.554
H7	C3	H8	108.139	H7	C3	H9	108.139
H8	C3	H9	108.414	H10	C4	H12	108.522
H10	C4	H13	107.852	H11	C5	H14	108.522
H11	C5	H15	107.852	H12	C4	H13	108.176
H14	C5	H15	108.176

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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