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	hartrees
Energy at 0K	-552.484933
Energy at 298.15K	-552.495808
HF Energy	-551.991514
Nuclear repulsion energy	240.267850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3010	20.03
2	A'	3089	2994	22.31
3	A'	3079	2984	32.62
4	A'	3024	2931	18.03
5	A'	3017	2924	23.08
6	A'	2361	2289	40.96
7	A'	1586	1537	9.22
8	A'	1575	1526	11.05
9	A'	1563	1515	0.43
10	A'	1492	1447	1.15
11	A'	1468	1423	14.95
12	A'	1285	1245	1.29
13	A'	1247	1208	43.44
14	A'	1097	1064	1.27
15	A'	963	933	2.34
16	A'	856	829	5.89
17	A'	815	790	2.44
18	A'	565	547	5.69
19	A'	399	387	1.08
20	A'	365	353	0.36
21	A'	303	294	0.25
22	A'	288	279	1.47
23	A"	3105	3009	26.62
24	A"	3099	3004	1.80
25	A"	3074	2979	0.77
26	A"	3013	2921	11.49
27	A"	1576	1527	7.90
28	A"	1561	1513	0.63
29	A"	1555	1507	0.01
30	A"	1470	1424	11.29
31	A"	1277	1238	5.58
32	A"	1088	1055	0.06
33	A"	1027	995	0.02
34	A"	953	924	0.58
35	A"	403	390	0.37
36	A"	305	295	1.59
37	A"	288	279	0.00
38	A"	264	256	5.94
39	A"	230	223	18.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.378	-0.004	0.000
S2	-1.549	0.085	0.000
C3	0.858	1.467	0.000
C4	0.858	-0.735	1.274
C5	0.858	-0.735	-1.274
H6	-1.752	-1.285	0.000
H7	1.958	1.485	0.000
H8	0.494	1.993	-0.894
H9	0.494	1.993	0.894
H10	1.959	-0.753	1.292
H11	1.959	-0.753	-1.292
H12	0.492	-0.220	2.173
H13	0.492	-1.773	1.289
H14	0.492	-0.220	-2.173
H15	0.492	-1.773	-1.289

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9297	1.5478	1.5453	1.5453	2.4853	2.1710	2.1913	2.1913	2.1747	2.1747	2.1862	2.1917	2.1862	2.1917
S2	1.9297		2.7756	2.8441	2.8441	1.3843	3.7765	2.9354	2.9354	3.8315	3.8315	2.9965	3.0466	2.9965	3.0466
C3	1.5478	2.7756		2.5447	2.5447	3.7924	1.1009	1.0991	1.0991	2.7953	2.7953	2.7752	3.5065	2.7752	3.5065
C4	1.5453	2.8441	2.5447		2.5487	2.9554	2.7864	3.5039	2.7782	1.1018	2.7931	1.0981	1.1002	3.5043	2.7898
C5	1.5453	2.8441	2.5447	2.5487		2.9554	2.7864	2.7782	3.5039	2.7931	1.1018	3.5043	2.7898	1.0981	1.1002
H6	2.4853	1.3843	3.7924	2.9554	2.9554		4.6296	4.0726	4.0726	3.9653	3.9653	3.2995	2.6339	3.2995	2.6339
H7	2.1710	3.7765	1.1009	2.7864	2.7864	4.6296		1.7892	1.7892	2.5841	2.5841	3.1268	3.7979	3.1268	3.7979
H8	2.1913	2.9354	1.0991	3.5039	2.7782	4.0726	1.7892		1.7890	3.8035	3.1373	3.7820	4.3531	2.5554	3.7863
H9	2.1913	2.9354	1.0991	2.7782	3.5039	4.0726	1.7892	1.7890		3.1373	3.8035	2.5554	3.7863	3.7820	4.3531
H10	2.1747	3.8315	2.7953	1.1018	2.7931	3.9653	2.5841	3.8035	3.1373		2.5847	1.7921	1.7866	3.8003	3.1397
H11	2.1747	3.8315	2.7953	2.7931	1.1018	3.9653	2.5841	3.1373	3.8035	2.5847		3.8003	3.1397	1.7921	1.7866
H12	2.1862	2.9965	2.7752	1.0981	3.5043	3.2995	3.1268	3.7820	2.5554	1.7921	3.8003		1.7863	4.3451	3.7942
H13	2.1917	3.0466	3.5065	1.1002	2.7898	2.6339	3.7979	4.3531	3.7863	1.7866	3.1397	1.7863		3.7942	2.5789
H14	2.1862	2.9965	2.7752	3.5043	1.0981	3.2995	3.1268	2.5554	3.7820	3.8003	1.7921	4.3451	3.7942		1.7863
H15	2.1917	3.0466	3.5065	2.7898	1.1002	2.6339	3.7979	3.7863	4.3531	3.1397	1.7866	3.7942	2.5789	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.767	C1	C3	H7	108.936
C1	C3	H8	110.622	C1	C3	H9	110.622
C1	C4	H10	109.336	C1	C4	H12	110.449
C1	C4	H13	110.764	C1	C5	H11	109.336
C1	C5	H14	110.449	C1	C5	H15	110.764
S2	C1	C3	105.386	S2	C1	C4	109.368
S2	C1	C5	109.368	C3	C1	C4	110.719
C3	C1	C5	110.719	C4	C1	C5	111.111
H7	C3	H8	108.837	H7	C3	H9	108.837
H8	C3	H9	108.946	H10	C4	H12	109.094
H10	C4	H13	108.454	H11	C5	H14	109.094
H11	C5	H15	108.454	H12	C4	H13	108.700
H14	C5	H15	108.700

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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