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	hartrees
Energy at 0K	-555.814653
Energy at 298.15K	-555.825492
HF Energy	-554.902330
Nuclear repulsion energy	245.891771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3012	18.50
2	A'	3147	2998	20.52
3	A'	3138	2990	32.46
4	A'	3057	2913	17.76
5	A'	3051	2908	28.57
6	A'	2744	2615	1.90
7	A'	1528	1456	7.61
8	A'	1513	1442	10.88
9	A'	1499	1428	0.06
10	A'	1427	1360	0.91
11	A'	1399	1333	10.72
12	A'	1269	1210	0.18
13	A'	1210	1153	33.80
14	A'	1067	1016	1.41
15	A'	960	915	0.31
16	A'	882	840	2.77
17	A'	848	808	1.25
18	A'	609	580	3.12
19	A'	389	370	0.96
20	A'	366	348	0.05
21	A'	305	290	0.12
22	A'	286	272	0.73
23	A"	3159	3010	14.96
24	A"	3154	3006	5.87
25	A"	3134	2986	0.41
26	A"	3049	2905	16.07
27	A"	1514	1443	9.32
28	A"	1495	1425	0.07
29	A"	1488	1418	0.00
30	A"	1400	1334	12.19
31	A"	1258	1198	1.56
32	A"	1057	1008	0.27
33	A"	971	925	0.01
34	A"	952	907	0.08
35	A"	395	377	0.40
36	A"	305	290	1.82
37	A"	288	274	0.01
38	A"	253	241	4.39
39	A"	206	196	8.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.009	0.000
S2	-1.491	0.093	0.000
C3	0.828	1.437	0.000
C4	0.828	-0.729	1.252
C5	0.828	-0.729	-1.252
H6	-1.712	-1.228	0.000
H7	1.920	1.451	0.000
H8	0.477	1.967	-0.886
H9	0.477	1.967	0.886
H10	1.921	-0.753	1.263
H11	1.921	-0.753	-1.263
H12	0.479	-0.221	2.150
H13	0.465	-1.757	1.275
H14	0.479	-0.221	-2.150
H15	0.465	-1.757	-1.275

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8373	1.5258	1.5235	1.5235	2.3891	2.1495	2.1697	2.1697	2.1535	2.1535	2.1645	2.1668	2.1645	2.1668
S2	1.8373		2.6810	2.7613	2.7613	1.3397	3.6718	2.8580	2.8580	3.7357	3.7357	2.9331	2.9792	2.9331	2.9792
C3	1.5258	2.6810		2.5020	2.5020	3.6819	1.0916	1.0904	1.0904	2.7540	2.7540	2.7373	3.4585	2.7373	3.4585
C4	1.5235	2.7613	2.5020		2.5041	2.8755	2.7411	3.4585	2.7432	1.0930	2.7423	1.0893	1.0907	3.4574	2.7523
C5	1.5235	2.7613	2.5020	2.5041		2.8755	2.7411	2.7432	3.4585	2.7423	1.0930	3.4574	2.7523	1.0893	1.0907
H6	2.3891	1.3397	3.6819	2.8755	2.8755		4.5133	3.9727	3.9727	3.8753	3.8753	3.2305	2.5772	3.2305	2.5772
H7	2.1495	3.6718	1.0916	2.7411	2.7411	4.5133		1.7701	1.7701	2.5404	2.5404	3.0813	3.7467	3.0813	3.7467
H8	2.1697	2.8580	1.0904	3.4585	2.7432	3.9727	1.7701		1.7716	3.7549	3.1023	3.7417	4.3054	2.5264	3.7442
H9	2.1697	2.8580	1.0904	2.7432	3.4585	3.9727	1.7701	1.7716		3.1023	3.7549	2.5264	3.7442	3.7417	4.3054
H10	2.1535	3.7357	2.7540	1.0930	2.7423	3.8753	2.5404	3.7549	3.1023		2.5260	1.7746	1.7691	3.7431	3.0937
H11	2.1535	3.7357	2.7540	2.7423	1.0930	3.8753	2.5404	3.1023	3.7549	2.5260		3.7431	3.0937	1.7746	1.7691
H12	2.1645	2.9331	2.7373	1.0893	3.4574	3.2305	3.0813	3.7417	2.5264	1.7746	3.7431		1.7681	4.2998	3.7538
H13	2.1668	2.9792	3.4585	1.0907	2.7523	2.5772	3.7467	4.3054	3.7442	1.7691	3.0937	1.7681		3.7538	2.5500
H14	2.1645	2.9331	2.7373	3.4574	1.0893	3.2305	3.0813	2.5264	3.7417	3.7431	1.7746	4.2998	3.7538		1.7681
H15	2.1668	2.9792	3.4585	2.7523	1.0907	2.5772	3.7467	3.7442	4.3054	3.0937	1.7691	3.7538	2.5500	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.265	C1	C3	H7	109.299
C1	C3	H8	110.971	C1	C3	H9	110.971
C1	C4	H10	109.688	C1	C4	H12	110.782
C1	C4	H13	110.875	C1	C5	H11	109.688
C1	C5	H14	110.782	C1	C5	H15	110.875
S2	C1	C3	105.348	S2	C1	C4	110.143
S2	C1	C5	110.143	C3	C1	C4	110.275
C3	C1	C5	110.275	C4	C1	C5	110.541
H7	C3	H8	108.432	H7	C3	H9	108.432
H8	C3	H9	108.663	H10	C4	H12	108.815
H10	C4	H13	108.213	H11	C5	H14	108.815
H11	C5	H15	108.213	H12	C4	H13	108.399
H14	C5	H15	108.399

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

using model chemistry: MP2/aug-cc-pVTZ

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: MP2/aug-cc-pVTZ

States and conformations

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