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	hartrees
Energy at 0K	-555.642457
Energy at 298.15K	-555.653325
HF Energy	-554.854935
Nuclear repulsion energy	244.259805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3109	2993
2	A'	3095	2980
3	A'	3085	2970
4	A'	3019	2907
5	A'	3011	2899
6	A'	2576	2480
7	A'	1536	1479
8	A'	1522	1465
9	A'	1506	1450
10	A'	1457	1403
11	A'	1429	1376
12	A'	1283	1235
13	A'	1228	1182
14	A'	1076	1036
15	A'	964	928
16	A'	889	856
17	A'	849	817
18	A'	607	585
19	A'	401	386
20	A'	376	362
21	A'	313	301
22	A'	294	283
23	A"	3107	2992
24	A"	3102	2986
25	A"	3079	2965
26	A"	3007	2895
27	A"	1523	1467
28	A"	1502	1446
29	A"	1495	1440
30	A"	1429	1376
31	A"	1269	1222
32	A"	1064	1025
33	A"	979	942
34	A"	954	919
35	A"	408	393
36	A"	311	300
37	A"	295	284
38	A"	255	245
39	A"	190	183

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.006	0.000
S2	-1.500	0.088	0.000
C3	0.833	1.450	0.000
C4	0.833	-0.731	1.261
C5	0.833	-0.731	-1.261
H6	-1.708	-1.251	0.000
H7	1.931	1.470	0.000
H8	0.479	1.986	-0.891
H9	0.479	1.986	0.891
H10	1.933	-0.756	1.279
H11	1.933	-0.756	-1.279
H12	0.479	-0.222	2.166
H13	0.469	-1.767	1.288
H14	0.479	-0.222	-2.166
H15	0.469	-1.767	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8474	1.5354	1.5340	1.5340	2.4011	2.1671	2.1860	2.1860	2.1724	2.1724	2.1806	2.1850	2.1806	2.1850
S2	1.8474		2.7012	2.7751	2.7751	1.3551	3.6994	2.8832	2.8832	3.7592	3.7592	2.9499	2.9956	2.9499	2.9956
C3	1.5354	2.7012		2.5190	2.5190	3.7082	1.0990	1.0978	1.0978	2.7773	2.7773	2.7588	3.4840	2.7588	3.4840
C4	1.5340	2.7751	2.5190		2.5218	2.8836	2.7644	3.4834	2.7644	1.1005	2.7680	1.0967	1.0985	3.4823	2.7752
C5	1.5340	2.7751	2.5190	2.5218		2.8836	2.7644	2.7644	3.4834	2.7680	1.1005	3.4823	2.7752	1.0967	1.0985
H6	2.4011	1.3551	3.7082	2.8836	2.8836		4.5444	4.0069	4.0069	3.8903	3.8903	3.2452	2.5810	3.2452	2.5810
H7	2.1671	3.6994	1.0990	2.7644	2.7644	4.5444		1.7798	1.7798	2.5678	2.5678	3.1088	3.7786	3.1088	3.7786
H8	2.1860	2.8832	1.0978	3.4834	2.7644	4.0069	1.7798		1.7813	3.7867	3.1277	3.7704	4.3391	2.5496	3.7736
H9	2.1860	2.8832	1.0978	2.7644	3.4834	4.0069	1.7798	1.7813		3.1277	3.7867	2.5496	3.7736	3.7704	4.3391
H10	2.1724	3.7592	2.7773	1.1005	2.7680	3.8903	2.5678	3.7867	3.1277		2.5579	1.7849	1.7790	3.7769	3.1229
H11	2.1724	3.7592	2.7773	2.7680	1.1005	3.8903	2.5678	3.1277	3.7867	2.5579		3.7769	3.1229	1.7849	1.7790
H12	2.1806	2.9499	2.7588	1.0967	3.4823	3.2452	3.1088	3.7704	2.5496	1.7849	3.7769		1.7769	4.3315	3.7833
H13	2.1850	2.9956	3.4840	1.0985	2.7752	2.5810	3.7786	4.3391	3.7736	1.7790	3.1229	1.7769		3.7833	2.5755
H14	2.1806	2.9499	2.7588	3.4823	1.0967	3.2452	3.1088	2.5496	3.7704	3.7769	1.7849	4.3315	3.7833		1.7769
H15	2.1850	2.9956	3.4840	2.7752	1.0985	2.5810	3.7786	3.7736	4.3391	3.1229	1.7790	3.7833	2.5755	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.915	C1	C3	H7	109.580
C1	C3	H8	111.138	C1	C3	H9	111.138
C1	C4	H10	110.009	C1	C4	H12	110.881
C1	C4	H13	111.124	C1	C5	H11	110.009
C1	C5	H14	110.881	C1	C5	H15	111.124
S2	C1	C3	105.605	S2	C1	C4	109.967
S2	C1	C5	109.967	C3	C1	C4	110.309
C3	C1	C5	110.309	C4	C1	C5	110.572
H7	C3	H8	108.227	H7	C3	H9	108.227
H8	C3	H9	108.437	H10	C4	H12	108.651
H10	C4	H13	107.997	H11	C5	H14	108.651
H11	C5	H15	107.997	H12	C4	H13	108.086
H14	C5	H15	108.086

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

using model chemistry: QCISD(T)/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: QCISD(T)/6-311G*

States and conformations

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