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	hartrees
Energy at 0K	-552.409205
Energy at 298.15K	-552.420261
HF Energy	-551.993436
Nuclear repulsion energy	241.891843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	2982	19.58
2	A'	3185	2967	21.83
3	A'	3175	2958	31.17
4	A'	3121	2907	19.54
5	A'	3112	2899	21.00
6	A'	2513	2341	35.12
7	A'	1627	1516	10.48
8	A'	1616	1505	12.45
9	A'	1603	1493	0.54
10	A'	1538	1433	1.62
11	A'	1512	1409	17.21
12	A'	1326	1236	1.19
13	A'	1287	1199	49.80
14	A'	1132	1055	1.54
15	A'	995	927	2.94
16	A'	890	830	6.69
17	A'	848	790	2.96
18	A'	593	552	6.90
19	A'	411	383	1.15
20	A'	379	353	0.44
21	A'	313	291	0.34
22	A'	297	277	1.51
23	A"	3200	2981	25.68
24	A"	3195	2977	1.40
25	A"	3170	2953	0.75
26	A"	3108	2895	11.27
27	A"	1617	1506	8.91
28	A"	1601	1491	0.75
29	A"	1595	1486	0.02
30	A"	1514	1410	13.59
31	A"	1317	1227	5.98
32	A"	1122	1045	0.07
33	A"	1057	984	0.02
34	A"	985	918	0.82
35	A"	415	387	0.33
36	A"	315	293	1.56
37	A"	297	277	0.02
38	A"	271	252	6.64
39	A"	234	218	20.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.372	-0.005	0.000
S2	-1.537	0.084	0.000
C3	0.852	1.458	0.000
C4	0.852	-0.731	1.267
C5	0.852	-0.731	-1.267
H6	-1.756	-1.266	0.000
H7	1.945	1.475	0.000
H8	0.493	1.982	-0.888
H9	0.493	1.982	0.888
H10	1.946	-0.748	1.284
H11	1.946	-0.748	-1.284
H12	0.490	-0.221	2.160
H13	0.491	-1.763	1.283
H14	0.490	-0.221	-2.160
H15	0.491	-1.763	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9114	1.5393	1.5370	1.5370	2.4741	2.1593	2.1792	2.1792	2.1628	2.1628	2.1744	2.1799	2.1744	2.1799
S2	1.9114		2.7558	2.8241	2.8241	1.3678	3.7496	2.9171	2.9171	3.8042	3.8042	2.9783	3.0282	2.9783	3.0282
C3	1.5393	2.7558		2.5295	2.5295	3.7712	1.0934	1.0916	1.0916	2.7774	2.7774	2.7600	3.4858	2.7600	3.4858
C4	1.5370	2.8241	2.5295		2.5334	2.9480	2.7690	3.4832	2.7630	1.0943	2.7755	1.0907	1.0927	3.4836	2.7743
C5	1.5370	2.8241	2.5295	2.5334		2.9480	2.7690	2.7630	3.4832	2.7755	1.0943	3.4836	2.7743	1.0907	1.0927
H6	2.4741	1.3678	3.7712	2.9480	2.9480		4.6055	4.0489	4.0489	3.9522	3.9522	3.2871	2.6349	3.2871	2.6349
H7	2.1593	3.7496	1.0934	2.7690	2.7690	4.6055		1.7762	1.7762	2.5674	2.5674	3.1080	3.7741	3.1080	3.7741
H8	2.1792	2.9171	1.0916	3.4832	2.7630	4.0489	1.7762		1.7758	3.7793	3.1181	3.7610	4.3285	2.5440	3.7653
H9	2.1792	2.9171	1.0916	2.7630	3.4832	4.0489	1.7762	1.7758		3.1181	3.7793	2.5440	3.7653	3.7610	4.3285
H10	2.1628	3.8042	2.7774	1.0943	2.7755	3.9522	2.5674	3.7793	3.1181		2.5680	1.7789	1.7735	3.7763	3.1205
H11	2.1628	3.8042	2.7774	2.7755	1.0943	3.9522	2.5674	3.1181	3.7793	2.5680		3.7763	3.1205	1.7789	1.7735
H12	2.1744	2.9783	2.7600	1.0907	3.4836	3.2871	3.1080	3.7610	2.5440	1.7789	3.7763		1.7735	4.3207	3.7731
H13	2.1799	3.0282	3.4858	1.0927	2.7743	2.6349	3.7741	4.3285	3.7653	1.7735	3.1205	1.7735		3.7731	2.5669
H14	2.1744	2.9783	2.7600	3.4836	1.0907	3.2871	3.1080	2.5440	3.7610	3.7763	1.7789	4.3207	3.7731		1.7735
H15	2.1799	3.0282	3.4858	2.7743	1.0927	2.6349	3.7741	3.7653	4.3285	3.1205	1.7735	3.7731	2.5669	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.554	C1	C3	H7	109.027
C1	C3	H8	110.697	C1	C3	H9	110.697
C1	C4	H10	109.402	C1	C4	H12	110.528
C1	C4	H13	110.849	C1	C5	H11	109.402
C1	C5	H14	110.528	C1	C5	H15	110.849
S2	C1	C3	105.486	S2	C1	C4	109.482
S2	C1	C5	109.482	C3	C1	C4	110.619
C3	C1	C5	110.619	C4	C1	C5	110.999
H7	C3	H8	108.759	H7	C3	H9	108.759
H8	C3	H9	108.856	H10	C4	H12	109.003
H10	C4	H13	108.372	H11	C5	H14	109.003
H11	C5	H15	108.372	H12	C4	H13	108.635
H14	C5	H15	108.635

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

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