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	hartrees
Energy at 0K	-556.342327
Energy at 298.15K	-556.353090
HF Energy	-556.084196
Nuclear repulsion energy	243.613707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3024	26.13
2	A'	3125	3006	33.61
3	A'	3116	2997	36.75
4	A'	3049	2933	26.33
5	A'	3041	2925	35.19
6	A'	2694	2591	5.31
7	A'	1505	1448	6.47
8	A'	1490	1433	9.42
9	A'	1476	1420	0.02
10	A'	1422	1367	0.85
11	A'	1392	1339	10.19
12	A'	1261	1213	0.52
13	A'	1193	1147	40.53
14	A'	1056	1015	1.20
15	A'	947	910	0.27
16	A'	868	835	2.60
17	A'	831	799	1.96
18	A'	588	565	5.64
19	A'	398	383	0.93
20	A'	369	355	0.27
21	A'	300	288	0.34
22	A'	284	273	0.53
23	A"	3142	3022	25.21
24	A"	3136	3016	5.89
25	A"	3111	2993	1.01
26	A"	3037	2921	18.24
27	A"	1492	1435	8.07
28	A"	1472	1416	0.05
29	A"	1465	1409	0.01
30	A"	1393	1339	11.31
31	A"	1249	1201	2.31
32	A"	1047	1007	0.17
33	A"	964	927	0.01
34	A"	939	904	0.05
35	A"	403	388	0.31
36	A"	302	291	1.11
37	A"	281	270	0.11
38	A"	239	230	4.68
39	A"	192	185	9.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.009	0.000
S2	-1.510	0.092	0.000
C3	0.837	1.448	0.000
C4	0.837	-0.733	1.261
C5	0.837	-0.733	-1.261
H6	-1.741	-1.242	0.000
H7	1.936	1.470	0.000
H8	0.484	1.983	-0.891
H9	0.484	1.983	0.891
H10	1.938	-0.759	1.280
H11	1.938	-0.759	-1.280
H12	0.484	-0.224	2.166
H13	0.474	-1.769	1.286
H14	0.484	-0.224	-2.166
H15	0.474	-1.769	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8687	1.5336	1.5318	1.5318	2.4325	2.1639	2.1857	2.1857	2.1689	2.1689	2.1806	2.1833	2.1806	2.1833
S2	1.8687		2.7104	2.7892	2.7892	1.3538	3.7114	2.8886	2.8886	3.7748	3.7748	2.9608	3.0086	2.9608	3.0086
C3	1.5336	2.7104		2.5191	2.5191	3.7254	1.0994	1.0980	1.0980	2.7786	2.7786	2.7592	3.4833	2.7592	3.4833
C4	1.5318	2.7892	2.5191		2.5221	2.9144	2.7660	3.4834	2.7641	1.1010	2.7696	1.0968	1.0983	3.4828	2.7734
C5	1.5318	2.7892	2.5191	2.5221		2.9144	2.7660	2.7641	3.4834	2.7696	1.1010	3.4828	2.7734	1.0968	1.0983
H6	2.4325	1.3538	3.7254	2.9144	2.9144		4.5687	4.0177	4.0177	3.9245	3.9245	3.2672	2.6142	3.2672	2.6142
H7	2.1639	3.7114	1.0994	2.7660	2.7660	4.5687		1.7798	1.7798	2.5706	2.5706	3.1102	3.7794	3.1102	3.7794
H8	2.1857	2.8886	1.0980	3.4834	2.7641	4.0177	1.7798		1.7819	3.7881	3.1284	3.7709	4.3380	2.5495	3.7731
H9	2.1857	2.8886	1.0980	2.7641	3.4834	4.0177	1.7798	1.7819		3.1284	3.7881	2.5495	3.7731	3.7709	4.3380
H10	2.1689	3.7748	2.7786	1.1010	2.7696	3.9245	2.5706	3.7881	3.1284		2.5607	1.7846	1.7786	3.7788	3.1222
H11	2.1689	3.7748	2.7786	2.7696	1.1010	3.9245	2.5706	3.1284	3.7881	2.5607		3.7788	3.1222	1.7846	1.7786
H12	2.1806	2.9608	2.7592	1.0968	3.4828	3.2672	3.1102	3.7709	2.5495	1.7846	3.7788		1.7781	4.3324	3.7818
H13	2.1833	3.0086	3.4833	1.0983	2.7734	2.6142	3.7794	4.3380	3.7731	1.7786	3.1222	1.7781		3.7818	2.5715
H14	2.1806	2.9608	2.7592	3.4828	1.0968	3.2672	3.1102	2.5495	3.7709	3.7788	1.7846	4.3324	3.7818		1.7781
H15	2.1833	3.0086	3.4833	2.7734	1.0983	2.6142	3.7794	3.7731	4.3380	3.1222	1.7786	3.7818	2.5715	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.723	C1	C3	H7	109.431
C1	C3	H8	111.232	C1	C3	H9	111.232
C1	C4	H10	109.849	C1	C4	H12	111.027
C1	C4	H13	111.145	C1	C5	H11	109.849
C1	C5	H14	111.027	C1	C5	H15	111.145
S2	C1	C3	105.190	S2	C1	C4	109.818
S2	C1	C5	109.818	C3	C1	C4	110.524
C3	C1	C5	110.524	C4	C1	C5	110.820
H7	C3	H8	108.186	H7	C3	H9	108.186
H8	C3	H9	108.474	H10	C4	H12	108.589
H10	C4	H13	107.940	H11	C5	H14	108.589
H11	C5	H15	107.940	H12	C4	H13	108.196
H14	C5	H15	108.196

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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