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	hartrees
Energy at 0K	-555.625967
Energy at 298.15K	-555.636819
HF Energy	-554.838989
Nuclear repulsion energy	243.360287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3014	24.29
2	A'	3165	3001	26.95
3	A'	3156	2991	39.14
4	A'	3081	2921	20.22
5	A'	3074	2914	30.27
6	A'	2749	2606	11.00
7	A'	1516	1437	6.61
8	A'	1502	1424	8.39
9	A'	1488	1410	0.08
10	A'	1436	1361	0.63
11	A'	1410	1337	6.91
12	A'	1285	1218	0.30
13	A'	1219	1155	33.21
14	A'	1066	1011	1.62
15	A'	961	911	0.20
16	A'	891	844	3.85
17	A'	856	812	1.35
18	A'	608	576	3.48
19	A'	397	376	1.14
20	A'	372	352	0.10
21	A'	305	289	0.13
22	A'	289	274	0.76
23	A"	3178	3013	24.22
24	A"	3173	3008	5.15
25	A"	3151	2987	0.80
26	A"	3071	2911	17.68
27	A"	1503	1425	6.40
28	A"	1484	1407	0.17
29	A"	1478	1401	0.00
30	A"	1411	1337	6.87
31	A"	1271	1205	3.33
32	A"	1056	1001	0.09
33	A"	968	917	0.01
34	A"	954	904	0.11
35	A"	403	382	0.64
36	A"	307	291	1.38
37	A"	288	273	0.03
38	A"	254	241	5.95
39	A"	200	190	10.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.006	0.000
S2	-1.510	0.088	0.000
C3	0.838	1.452	0.000
C4	0.838	-0.732	1.263
C5	0.838	-0.732	-1.263
H6	-1.717	-1.248	0.000
H7	1.942	1.470	0.000
H8	0.483	1.990	-0.895
H9	0.483	1.990	0.895
H10	1.943	-0.756	1.278
H11	1.943	-0.756	-1.278
H12	0.484	-0.221	2.173
H13	0.475	-1.773	1.288
H14	0.484	-0.221	-2.173
H15	0.475	-1.773	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8597	1.5384	1.5366	1.5366	2.4089	2.1729	2.1920	2.1920	2.1779	2.1779	2.1879	2.1903	2.1879	2.1903
S2	1.8597		2.7157	2.7891	2.7891	1.3511	3.7186	2.8974	2.8974	3.7778	3.7778	2.9657	3.0101	2.9657	3.0101
C3	1.5384	2.7157		2.5223	2.5223	3.7170	1.1044	1.1031	1.1031	2.7801	2.7801	2.7652	3.4918	2.7652	3.4918
C4	1.5366	2.7891	2.5223		2.5250	2.8964	2.7674	3.4914	2.7693	1.1059	2.7707	1.1020	1.1037	3.4911	2.7785
C5	1.5366	2.7891	2.5223	2.5250		2.8964	2.7674	2.7693	3.4914	2.7707	1.1059	3.4911	2.7785	1.1020	1.1037
H6	2.4089	1.3511	3.7170	2.8964	2.8964		4.5578	4.0158	4.0158	3.9084	3.9084	3.2592	2.5958	3.2592	2.5958
H7	2.1729	3.7186	1.1044	2.7674	2.7674	4.5578		1.7890	1.7890	2.5660	2.5660	3.1154	3.7853	3.1154	3.7853
H8	2.1920	2.8974	1.1031	3.4914	2.7693	4.0158	1.7890		1.7904	3.7940	3.1334	3.7820	4.3508	2.5540	3.7840
H9	2.1920	2.8974	1.1031	2.7693	3.4914	4.0158	1.7890	1.7904		3.1334	3.7940	2.5540	3.7840	3.7820	4.3508
H10	2.1779	3.7778	2.7801	1.1059	2.7707	3.9084	2.5660	3.7940	3.1334		2.5560	1.7932	1.7871	3.7846	3.1266
H11	2.1779	3.7778	2.7801	2.7707	1.1059	3.9084	2.5660	3.1334	3.7940	2.5560		3.7846	3.1266	1.7932	1.7871
H12	2.1879	2.9657	2.7652	1.1020	3.4911	3.2592	3.1154	3.7820	2.5540	1.7932	3.7846		1.7871	4.3459	3.7927
H13	2.1903	3.0101	3.4918	1.1037	2.7785	2.5958	3.7853	4.3508	3.7840	1.7871	3.1266	1.7871		3.7927	2.5750
H14	2.1879	2.9657	2.7652	3.4911	1.1020	3.2592	3.1154	2.5540	3.7820	3.7846	1.7932	4.3459	3.7927		1.7871
H15	2.1903	3.0101	3.4918	2.7785	1.1037	2.5958	3.7853	3.7840	4.3508	3.1266	1.7871	3.7927	2.5750	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.927	C1	C3	H7	109.518
C1	C3	H8	111.092	C1	C3	H9	111.092
C1	C4	H10	109.940	C1	C4	H12	110.952
C1	C4	H13	111.049	C1	C5	H11	109.940
C1	C5	H14	110.952	C1	C5	H15	111.049
S2	C1	C3	105.715	S2	C1	C4	110.047
S2	C1	C5	110.047	C3	C1	C4	110.218
C3	C1	C5	110.218	C4	C1	C5	110.492
H7	C3	H8	108.281	H7	C3	H9	108.281
H8	C3	H9	108.489	H10	C4	H12	108.618
H10	C4	H13	107.958	H11	C5	H14	108.618
H11	C5	H15	107.958	H12	C4	H13	108.233
H14	C5	H15	108.233

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

using model chemistry: MP3/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: MP3/cc-pVDZ

States and conformations

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