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	hartrees
Energy at 0K	-552.481488
Energy at 298.15K	-552.492392
HF Energy	-551.991783
Nuclear repulsion energy	240.551260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3032	19.78
2	A'	3102	3016	22.56
3	A'	3092	3007	31.39
4	A'	3035	2951	17.13
5	A'	3029	2945	21.67
6	A'	2381	2315	38.63
7	A'	1589	1545	9.86
8	A'	1579	1535	11.31
9	A'	1567	1523	0.45
10	A'	1497	1456	1.39
11	A'	1473	1432	15.95
12	A'	1290	1254	1.27
13	A'	1255	1220	40.11
14	A'	1101	1070	1.28
15	A'	968	941	2.39
16	A'	862	838	6.01
17	A'	823	800	1.98
18	A'	574	558	4.33
19	A'	401	390	1.08
20	A'	367	357	0.29
21	A'	304	296	0.31
22	A'	289	281	1.39
23	A"	3117	3030	25.01
24	A"	3111	3025	2.69
25	A"	3087	3002	0.71
26	A"	3026	2942	11.04
27	A"	1580	1536	8.06
28	A"	1565	1521	0.68
29	A"	1559	1516	0.01
30	A"	1474	1433	12.28
31	A"	1282	1247	5.62
32	A"	1092	1061	0.06
33	A"	1029	1001	0.02
34	A"	958	932	0.61
35	A"	405	394	0.33
36	A"	306	298	1.48
37	A"	289	281	0.01
38	A"	265	257	6.15
39	A"	230	223	18.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.376	-0.004	0.000
S2	-1.547	0.085	0.000
C3	0.856	1.466	0.000
C4	0.856	-0.735	1.273
C5	0.856	-0.735	-1.273
H6	-1.750	-1.283	0.000
H7	1.957	1.482	0.000
H8	0.494	1.991	-0.894
H9	0.494	1.991	0.894
H10	1.957	-0.752	1.290
H11	1.957	-0.752	-1.290
H12	0.492	-0.220	2.171
H13	0.492	-1.772	1.289
H14	0.492	-0.220	-2.171
H15	0.492	-1.772	-1.289

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9245	1.5466	1.5442	1.5442	2.4805	2.1700	2.1899	2.1899	2.1738	2.1738	2.1848	2.1904	2.1848	2.1904
S2	1.9245		2.7716	2.8402	2.8402	1.3825	3.7717	2.9323	2.9323	3.8267	3.8267	2.9935	3.0435	2.9935	3.0435
C3	1.5466	2.7716		2.5419	2.5419	3.7877	1.1003	1.0986	1.0986	2.7918	2.7918	2.7727	3.5035	2.7727	3.5035
C4	1.5442	2.8402	2.5419		2.5458	2.9520	2.7829	3.5010	2.7758	1.1012	2.7897	1.0976	1.0996	3.5013	2.7875
C5	1.5442	2.8402	2.5419	2.5458		2.9520	2.7829	2.7758	3.5010	2.7897	1.1012	3.5013	2.7875	1.0976	1.0996
H6	2.4805	1.3825	3.7877	2.9520	2.9520		4.6242	4.0686	4.0686	3.9612	3.9612	3.2966	2.6316	3.2966	2.6316
H7	2.1700	3.7717	1.1003	2.7829	2.7829	4.6242		1.7882	1.7882	2.5799	2.5799	3.1237	3.7940	3.1237	3.7940
H8	2.1899	2.9323	1.0986	3.5010	2.7758	4.0686	1.7882		1.7880	3.7997	3.1342	3.7795	4.3502	2.5535	3.7837
H9	2.1899	2.9323	1.0986	2.7758	3.5010	4.0686	1.7882	1.7880		3.1342	3.7997	2.5535	3.7837	3.7795	4.3502
H10	2.1738	3.8267	2.7918	1.1012	2.7897	3.9612	2.5799	3.7997	3.1342		2.5806	1.7909	1.7855	3.7964	3.1366
H11	2.1738	3.8267	2.7918	2.7897	1.1012	3.9612	2.5799	3.1342	3.7997	2.5806		3.7964	3.1366	1.7909	1.7855
H12	2.1848	2.9935	2.7727	1.0976	3.5013	3.2966	3.1237	3.7795	2.5535	1.7909	3.7964		1.7853	4.3422	3.7918
H13	2.1904	3.0435	3.5035	1.0996	2.7875	2.6316	3.7940	4.3502	3.7837	1.7855	3.1366	1.7853		3.7918	2.5771
H14	2.1848	2.9935	2.7727	3.5013	1.0976	3.2966	3.1237	2.5535	3.7795	3.7964	1.7909	4.3422	3.7918		1.7853
H15	2.1904	3.0435	3.5035	2.7875	1.0996	2.6316	3.7940	3.7837	4.3502	3.1366	1.7855	3.7918	2.5771	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.800	C1	C3	H7	108.971
C1	C3	H8	110.624	C1	C3	H9	110.624
C1	C4	H10	109.371	C1	C4	H12	110.448
C1	C4	H13	110.764	C1	C5	H11	109.371
C1	C5	H14	110.448	C1	C5	H15	110.764
S2	C1	C3	105.453	S2	C1	C4	109.443
S2	C1	C5	109.443	C3	C1	C4	110.651
C3	C1	C5	110.651	C4	C1	C5	111.040
H7	C3	H8	108.825	H7	C3	H9	108.825
H8	C3	H9	108.929	H10	C4	H12	109.078
H10	C4	H13	108.447	H11	C5	H14	109.078
H11	C5	H15	108.447	H12	C4	H13	108.688
H14	C5	H15	108.688

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

using model chemistry: CCD/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: CCD/3-21G

States and conformations

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