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	hartrees
Energy at 0K	-556.314278
Energy at 298.15K	-556.325082
HF Energy	-556.065143
Nuclear repulsion energy	244.331938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3011	27.19
2	A'	3150	2996	30.17
3	A'	3139	2985	45.00
4	A'	3073	2923	26.10
5	A'	3065	2914	39.41
6	A'	2734	2600	12.86
7	A'	1539	1463	9.97
8	A'	1526	1451	11.04
9	A'	1512	1438	0.35
10	A'	1456	1385	1.02
11	A'	1426	1356	10.39
12	A'	1276	1214	0.44
13	A'	1219	1159	40.16
14	A'	1076	1024	1.82
15	A'	959	912	0.57
16	A'	891	848	5.02
17	A'	838	797	2.13
18	A'	597	567	5.77
19	A'	398	379	1.50
20	A'	372	354	0.13
21	A'	301	287	0.46
22	A'	286	272	0.64
23	A"	3164	3009	26.50
24	A"	3159	3004	6.06
25	A"	3134	2980	0.58
26	A"	3060	2910	22.34
27	A"	1528	1453	9.95
28	A"	1508	1434	0.11
29	A"	1501	1428	0.00
30	A"	1426	1356	11.41
31	A"	1263	1201	2.52
32	A"	1065	1012	0.11
33	A"	983	935	0.02
34	A"	951	904	0.06
35	A"	405	386	0.57
36	A"	306	291	2.06
37	A"	283	269	0.01
38	A"	247	235	4.60
39	A"	199	189	12.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.008	0.000
S2	-1.506	0.092	0.000
C3	0.836	1.445	0.000
C4	0.836	-0.732	1.259
C5	0.836	-0.732	-1.259
H6	-1.730	-1.232	0.000
H7	1.929	1.463	0.000
H8	0.487	1.980	-0.886
H9	0.487	1.980	0.886
H10	1.930	-0.754	1.274
H11	1.930	-0.754	-1.274
H12	0.486	-0.229	2.161
H13	0.480	-1.765	1.285
H14	0.486	-0.229	-2.161
H15	0.480	-1.765	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8572	1.5328	1.5315	1.5315	2.4116	2.1587	2.1810	2.1810	2.1635	2.1635	2.1766	2.1802	2.1766	2.1802
S2	1.8572		2.7048	2.7831	2.7831	1.3420	3.6983	2.8853	2.8853	3.7609	3.7609	2.9564	3.0066	2.9564	3.0066
C3	1.5328	2.7048		2.5149	2.5149	3.7077	1.0932	1.0919	1.0919	2.7672	2.7672	2.7558	3.4757	2.7558	3.4757
C4	1.5315	2.7831	2.5149		2.5173	2.9007	2.7560	3.4751	2.7596	1.0946	2.7593	1.0908	1.0925	3.4741	2.7678
C5	1.5315	2.7831	2.5149	2.5173		2.9007	2.7560	2.7596	3.4751	2.7593	1.0946	3.4741	2.7678	1.0908	1.0925
H6	2.4116	1.3420	3.7077	2.9007	2.9007		4.5434	4.0019	4.0019	3.9044	3.9044	3.2533	2.6108	3.2533	2.6108
H7	2.1587	3.6983	1.0932	2.7560	2.7560	4.5434		1.7692	1.7692	2.5567	2.5567	3.1004	3.7636	3.1004	3.7636
H8	2.1810	2.8853	1.0919	3.4751	2.7596	4.0019	1.7692		1.7721	3.7712	3.1153	3.7634	4.3283	2.5503	3.7659
H9	2.1810	2.8853	1.0919	2.7596	3.4751	4.0019	1.7692	1.7721		3.1153	3.7712	2.5503	3.7659	3.7634	4.3283
H10	2.1635	3.7609	2.7672	1.0946	2.7593	3.9044	2.5567	3.7712	3.1153		2.5486	1.7740	1.7676	3.7633	3.1100
H11	2.1635	3.7609	2.7672	2.7593	1.0946	3.9044	2.5567	3.1153	3.7712	2.5486		3.7633	3.1100	1.7740	1.7676
H12	2.1766	2.9564	2.7558	1.0908	3.4741	3.2533	3.1004	3.7634	2.5503	1.7740	3.7633		1.7685	4.3220	3.7724
H13	2.1802	3.0066	3.4757	1.0925	2.7678	2.6108	3.7636	4.3283	3.7659	1.7676	3.1100	1.7685		3.7724	2.5690
H14	2.1766	2.9564	2.7558	3.4741	1.0908	3.2533	3.1004	2.5503	3.7634	3.7633	1.7740	4.3220	3.7724		1.7685
H15	2.1802	3.0066	3.4757	2.7678	1.0925	2.6108	3.7636	3.7659	4.3283	3.1100	1.7676	3.7724	2.5690	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.517	C1	C3	H7	109.439
C1	C3	H8	111.281	C1	C3	H9	111.281
C1	C4	H10	109.824	C1	C4	H12	111.084
C1	C4	H13	111.270	C1	C5	H11	109.824
C1	C5	H14	111.084	C1	C5	H15	111.270
S2	C1	C3	105.455	S2	C1	C4	110.057
S2	C1	C5	110.057	C3	C1	C4	110.311
C3	C1	C5	110.311	C4	C1	C5	110.535
H7	C3	H8	108.127	H7	C3	H9	108.127
H8	C3	H9	108.480	H10	C4	H12	108.534
H10	C4	H13	107.836	H11	C5	H14	108.534
H11	C5	H15	107.836	H12	C4	H13	108.190
H14	C5	H15	108.190

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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