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	hartrees
Energy at 0K	-555.735993
Energy at 298.15K	-555.746879
HF Energy	-554.836937
Nuclear repulsion energy	245.025762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3019	18.83
2	A'	3173	3005	22.33
3	A'	3165	2998	26.36
4	A'	3092	2928	14.28
5	A'	3086	2923	21.23
6	A'	2747	2602	4.25
7	A'	1547	1466	6.17
8	A'	1534	1453	7.94
9	A'	1519	1439	0.19
10	A'	1463	1386	0.73
11	A'	1436	1360	8.35
12	A'	1293	1225	0.31
13	A'	1236	1171	38.07
14	A'	1082	1025	1.86
15	A'	969	918	0.68
16	A'	898	850	4.24
17	A'	860	815	1.17
18	A'	616	583	3.23
19	A'	395	375	0.85
20	A'	372	352	0.15
21	A'	306	290	0.15
22	A'	288	273	0.76
23	A"	3186	3018	15.67
24	A"	3181	3013	4.22
25	A"	3161	2994	0.56
26	A"	3083	2920	12.02
27	A"	1535	1454	6.65
28	A"	1516	1436	0.20
29	A"	1510	1430	0.00
30	A"	1436	1360	8.32
31	A"	1278	1211	2.68
32	A"	1071	1014	0.12
33	A"	983	931	0.01
34	A"	962	911	0.38
35	A"	402	381	0.37
36	A"	308	292	2.15
37	A"	289	274	0.00
38	A"	259	245	6.43
39	A"	208	197	10.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.008	0.000
S2	-1.497	0.091	0.000
C3	0.832	1.443	0.000
C4	0.832	-0.731	1.257
C5	0.832	-0.731	-1.257
H6	-1.728	-1.229	0.000
H7	1.925	1.460	0.000
H8	0.482	1.978	-0.886
H9	0.482	1.978	0.886
H10	1.926	-0.754	1.270
H11	1.926	-0.754	-1.270
H12	0.484	-0.225	2.159
H13	0.473	-1.762	1.284
H14	0.484	-0.225	-2.159
H15	0.473	-1.762	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8406	1.5325	1.5304	1.5304	2.4021	2.1602	2.1792	2.1792	2.1636	2.1636	2.1745	2.1773	2.1745	2.1773
S2	1.8406		2.6931	2.7708	2.7708	1.3401	3.6859	2.8745	2.8745	3.7474	3.7474	2.9470	2.9938	2.9470	2.9938
C3	1.5325	2.6931		2.5111	2.5111	3.7007	1.0933	1.0921	1.0921	2.7635	2.7635	2.7505	3.4715	2.7505	3.4715
C4	1.5304	2.7708	2.5111		2.5138	2.8948	2.7522	3.4710	2.7556	1.0946	2.7538	1.0911	1.0925	3.4705	2.7652
C5	1.5304	2.7708	2.5111	2.5138		2.8948	2.7522	2.7556	3.4710	2.7538	1.0946	3.4705	2.7652	1.0911	1.0925
H6	2.4021	1.3401	3.7007	2.8948	2.8948		4.5362	3.9941	3.9941	3.8974	3.8974	3.2499	2.6031	3.2499	2.6031
H7	2.1602	3.6859	1.0933	2.7522	2.7522	4.5362		1.7704	1.7704	2.5523	2.5523	3.0948	3.7602	3.0948	3.7602
H8	2.1792	2.8745	1.0921	3.4710	2.7556	3.9941	1.7704		1.7722	3.7673	3.1130	3.7580	4.3235	2.5438	3.7608
H9	2.1792	2.8745	1.0921	2.7556	3.4710	3.9941	1.7704	1.7722		3.1130	3.7673	2.5438	3.7608	3.7580	4.3235
H10	2.1636	3.7474	2.7635	1.0946	2.7538	3.8974	2.5523	3.7673	3.1130		2.5402	1.7746	1.7687	3.7573	3.1063
H11	2.1636	3.7474	2.7635	2.7538	1.0946	3.8974	2.5523	3.1130	3.7673	2.5402		3.7573	3.1063	1.7746	1.7687
H12	2.1745	2.9470	2.7505	1.0911	3.4705	3.2499	3.0948	3.7580	2.5438	1.7746	3.7573		1.7691	4.3179	3.7702
H13	2.1773	2.9938	3.4715	1.0925	2.7652	2.6031	3.7602	4.3235	3.7608	1.7687	3.1063	1.7691		3.7702	2.5671
H14	2.1745	2.9470	2.7505	3.4705	1.0911	3.2499	3.0948	2.5438	3.7580	3.7573	1.7746	4.3179	3.7702		1.7691
H15	2.1773	2.9938	3.4715	2.7652	1.0925	2.6031	3.7602	3.7608	4.3235	3.1063	1.7687	3.7702	2.5671	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.830	C1	C3	H7	109.568
C1	C3	H8	111.149	C1	C3	H9	111.149
C1	C4	H10	109.904	C1	C4	H12	110.982
C1	C4	H13	111.123	C1	C5	H11	109.904
C1	C5	H14	110.982	C1	C5	H15	111.123
S2	C1	C3	105.595	S2	C1	C4	110.223
S2	C1	C5	110.223	C3	C1	C4	110.137
C3	C1	C5	110.137	C4	C1	C5	110.424
H7	C3	H8	108.209	H7	C3	H9	108.209
H8	C3	H9	108.460	H10	C4	H12	108.570
H10	C4	H13	107.934	H11	C5	H14	108.570
H11	C5	H15	107.934	H12	C4	H13	108.232
H14	C5	H15	108.232

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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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