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	hartrees
Energy at 0K	-555.610106
Energy at 298.15K	-555.621053
HF Energy	-554.855411
Nuclear repulsion energy	244.754443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2998	27.55
2	A'	3126	2985	32.18
3	A'	3117	2977	38.62
4	A'	3048	2911	20.08
5	A'	3041	2904	29.59
6	A'	2617	2500	15.32
7	A'	1547	1478	10.30
8	A'	1533	1464	12.69
9	A'	1517	1449	0.27
10	A'	1471	1405	1.76
11	A'	1444	1379	15.20
12	A'	1299	1241	0.11
13	A'	1246	1190	37.24
14	A'	1088	1039	2.80
15	A'	975	932	0.82
16	A'	903	863	5.86
17	A'	864	825	0.99
18	A'	622	594	3.12
19	A'	407	388	1.24
20	A'	381	364	0.09
21	A'	315	301	0.10
22	A'	298	284	0.91
23	A"	3138	2997	26.03
24	A"	3133	2992	4.77
25	A"	3111	2972	0.55
26	A"	3037	2901	17.00
27	A"	1535	1466	9.45
28	A"	1513	1445	0.37
29	A"	1506	1439	0.12
30	A"	1444	1379	14.15
31	A"	1284	1226	2.17
32	A"	1075	1027	0.29
33	A"	989	945	0.01
34	A"	966	923	0.47
35	A"	414	395	0.24
36	A"	315	301	1.02
37	A"	299	285	0.02
38	A"	258	247	3.92
39	A"	196	188	16.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.006	0.000
S2	-1.496	0.087	0.000
C3	0.831	1.447	0.000
C4	0.831	-0.729	1.259
C5	0.831	-0.729	-1.259
H6	-1.710	-1.246	0.000
H7	1.928	1.468	0.000
H8	0.480	1.983	-0.888
H9	0.480	1.983	0.888
H10	1.929	-0.754	1.277
H11	1.929	-0.754	-1.277
H12	0.479	-0.223	2.163
H13	0.470	-1.764	1.287
H14	0.479	-0.223	-2.163
H15	0.470	-1.764	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8405	1.5331	1.5319	1.5319	2.3982	2.1646	2.1830	2.1830	2.1700	2.1700	2.1780	2.1824	2.1780	2.1824
S2	1.8405		2.6954	2.7691	2.7691	1.3510	3.6916	2.8790	2.8790	3.7510	3.7510	2.9456	2.9915	2.9456	2.9915
C3	1.5331	2.6954		2.5141	2.5141	3.7033	1.0967	1.0956	1.0956	2.7716	2.7716	2.7550	3.4781	2.7550	3.4781
C4	1.5319	2.7691	2.5141		2.5171	2.8828	2.7591	3.4774	2.7604	1.0981	2.7630	1.0946	1.0962	3.4765	2.7712
C5	1.5319	2.7691	2.5141	2.5171		2.8828	2.7591	2.7604	3.4774	2.7630	1.0981	3.4765	2.7712	1.0946	1.0962
H6	2.3982	1.3510	3.7033	2.8828	2.8828		4.5389	4.0023	4.0023	3.8880	3.8880	3.2435	2.5840	3.2435	2.5840
H7	2.1646	3.6916	1.0967	2.7591	2.7591	4.5389		1.7754	1.7754	2.5628	2.5628	3.1037	3.7714	3.1037	3.7714
H8	2.1830	2.8790	1.0956	3.4774	2.7604	4.0023	1.7754		1.7768	3.7795	3.1219	3.7653	4.3329	2.5479	3.7685
H9	2.1830	2.8790	1.0956	2.7604	3.4774	4.0023	1.7754	1.7768		3.1219	3.7795	2.5479	3.7685	3.7653	4.3329
H10	2.1700	3.7510	2.7716	1.0981	2.7630	3.8880	2.5628	3.7795	3.1219		2.5539	1.7801	1.7742	3.7704	3.1177
H11	2.1700	3.7510	2.7716	2.7630	1.0981	3.8880	2.5628	3.1219	3.7795	2.5539		3.7704	3.1177	1.7801	1.7742
H12	2.1780	2.9456	2.7550	1.0946	3.4765	3.2435	3.1037	3.7653	2.5479	1.7801	3.7704		1.7727	4.3256	3.7782
H13	2.1824	2.9915	3.4781	1.0962	2.7712	2.5840	3.7714	4.3329	3.7685	1.7742	3.1177	1.7727		3.7782	2.5735
H14	2.1780	2.9456	2.7550	3.4765	1.0946	3.2435	3.1037	2.5479	3.7653	3.7704	1.7801	4.3256	3.7782		1.7727
H15	2.1824	2.9915	3.4781	2.7712	1.0962	2.5840	3.7714	3.7685	4.3329	3.1177	1.7742	3.7782	2.5735	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.214	C1	C3	H7	109.677
C1	C3	H8	111.198	C1	C3	H9	111.198
C1	C4	H10	110.106	C1	C4	H12	110.949
C1	C4	H13	111.197	C1	C5	H11	110.106
C1	C5	H14	110.949	C1	C5	H15	111.197
S2	C1	C3	105.701	S2	C1	C4	110.053
S2	C1	C5	110.053	C3	C1	C4	110.223
C3	C1	C5	110.223	C4	C1	C5	110.486
H7	C3	H8	108.152	H7	C3	H9	108.152
H8	C3	H9	108.360	H10	C4	H12	108.550
H10	C4	H13	107.906	H11	C5	H14	108.550
H11	C5	H15	107.906	H12	C4	H13	108.030
H14	C5	H15	108.030

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

using model chemistry: CCD/6-311G*

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: CCD/6-311G*

States and conformations

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