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	hartrees
Energy at 0K	-555.631143
Energy at 298.15K	-555.641995
HF Energy	-554.838799
Nuclear repulsion energy	243.316183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3027	25.46
2	A'	3150	3013	28.70
3	A'	3140	3004	38.17
4	A'	3064	2932	20.19
5	A'	3058	2925	30.27
6	A'	2736	2617	11.61
7	A'	1514	1448	6.41
8	A'	1500	1435	8.12
9	A'	1486	1422	0.08
10	A'	1435	1373	0.54
11	A'	1409	1348	6.19
12	A'	1284	1228	0.23
13	A'	1220	1167	31.42
14	A'	1065	1019	1.59
15	A'	961	919	0.22
16	A'	890	852	3.76
17	A'	857	819	1.15
18	A'	609	582	3.07
19	A'	397	380	1.10
20	A'	372	356	0.08
21	A'	305	292	0.14
22	A'	289	277	0.72
23	A"	3162	3025	25.64
24	A"	3157	3020	4.60
25	A"	3135	3000	0.78
26	A"	3054	2922	18.34
27	A"	1501	1436	6.23
28	A"	1483	1418	0.16
29	A"	1477	1413	0.00
30	A"	1410	1349	6.14
31	A"	1270	1215	3.02
32	A"	1055	1009	0.09
33	A"	967	925	0.01
34	A"	953	912	0.13
35	A"	403	386	0.60
36	A"	307	293	1.29
37	A"	288	275	0.02
38	A"	255	244	6.21
39	A"	200	191	10.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	-0.006	0.000
S2	-1.510	0.088	0.000
C3	0.838	1.452	0.000
C4	0.838	-0.732	1.262
C5	0.838	-0.732	-1.262
H6	-1.719	-1.248	0.000
H7	1.943	1.470	0.000
H8	0.483	1.991	-0.896
H9	0.483	1.991	0.896
H10	1.945	-0.755	1.278
H11	1.945	-0.755	-1.278
H12	0.484	-0.221	2.174
H13	0.475	-1.775	1.288
H14	0.484	-0.221	-2.174
H15	0.475	-1.775	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8584	1.5387	1.5368	1.5368	2.4100	2.1747	2.1936	2.1936	2.1795	2.1795	2.1893	2.1919	2.1893	2.1919
S2	1.8584		2.7151	2.7888	2.7888	1.3523	3.7193	2.8980	2.8980	3.7787	3.7787	2.9664	3.0116	2.9664	3.0116
C3	1.5387	2.7151		2.5221	2.5221	3.7186	1.1056	1.1044	1.1044	2.7803	2.7803	2.7661	3.4933	2.7661	3.4933
C4	1.5368	2.7888	2.5221		2.5250	2.8983	2.7679	3.4927	2.7702	1.1071	2.7715	1.1034	1.1050	3.4926	2.7797
C5	1.5368	2.7888	2.5221	2.5250		2.8983	2.7679	2.7702	3.4927	2.7715	1.1071	3.4926	2.7797	1.1034	1.1050
H6	2.4100	1.3523	3.7186	2.8983	2.8983		4.5608	4.0184	4.0184	3.9117	3.9117	3.2616	2.5985	3.2616	2.5985
H7	2.1747	3.7193	1.1056	2.7679	2.7679	4.5608		1.7907	1.7907	2.5661	2.5661	3.1169	3.7873	3.1169	3.7873
H8	2.1936	2.8980	1.1044	3.4927	2.7702	4.0184	1.7907		1.7921	3.7957	3.1345	3.7844	4.3539	2.5550	3.7866
H9	2.1936	2.8980	1.1044	2.7702	3.4927	4.0184	1.7907	1.7921		3.1345	3.7957	2.5550	3.7866	3.7844	4.3539
H10	2.1795	3.7787	2.7803	1.1071	2.7715	3.9117	2.5661	3.7957	3.1345		2.5567	1.7948	1.7888	3.7868	3.1285
H11	2.1795	3.7787	2.7803	2.7715	1.1071	3.9117	2.5661	3.1345	3.7957	2.5567		3.7868	3.1285	1.7948	1.7888
H12	2.1893	2.9664	2.7661	1.1034	3.4926	3.2616	3.1169	3.7844	2.5550	1.7948	3.7868		1.7889	4.3488	3.7954
H13	2.1919	3.0116	3.4933	1.1050	2.7797	2.5985	3.7873	4.3539	3.7866	1.7888	3.1285	1.7889		3.7954	2.5767
H14	2.1893	2.9664	2.7661	3.4926	1.1034	3.2616	3.1169	2.5550	3.7844	3.7868	1.7948	4.3488	3.7954		1.7889
H15	2.1919	3.0116	3.4933	2.7797	1.1050	2.5985	3.7873	3.7866	4.3539	3.1285	1.7888	3.7954	2.5767	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.006	C1	C3	H7	109.565
C1	C3	H8	111.120	C1	C3	H9	111.120
C1	C4	H10	109.983	C1	C4	H12	110.974
C1	C4	H13	111.085	C1	C5	H11	109.983
C1	C5	H14	110.974	C1	C5	H15	111.085
S2	C1	C3	105.730	S2	C1	C4	110.090
S2	C1	C5	110.090	C3	C1	C4	110.180
C3	C1	C5	110.180	C4	C1	C5	110.469
H7	C3	H8	108.244	H7	C3	H9	108.244
H8	C3	H9	108.455	H10	C4	H12	108.575
H10	C4	H13	107.928	H11	C5	H14	108.575
H11	C5	H15	107.928	H12	C4	H13	108.200
H14	C5	H15	108.200

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

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

States and conformations

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