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	hartrees
Energy at 0K	-556.496043
Energy at 298.15K	-556.506833
HF Energy	-556.132835
Nuclear repulsion energy	245.236099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3134	24.37
2	A'	3118	3118	29.82
3	A'	3109	3109	34.65
4	A'	3047	3047	23.96
5	A'	3039	3039	33.21
6	A'	2705	2705	3.70
7	A'	1528	1528	8.01
8	A'	1514	1514	10.96
9	A'	1501	1501	0.18
10	A'	1438	1438	0.65
11	A'	1409	1409	9.39
12	A'	1263	1263	0.54
13	A'	1207	1207	38.22
14	A'	1066	1066	1.44
15	A'	951	951	0.51
16	A'	883	883	2.89
17	A'	831	831	1.37
18	A'	594	594	4.10
19	A'	392	392	0.78
20	A'	367	367	0.16
21	A'	298	298	0.27
22	A'	283	283	0.47
23	A"	3132	3132	23.02
24	A"	3127	3127	5.88
25	A"	3104	3104	0.82
26	A"	3035	3035	17.69
27	A"	1516	1516	9.81
28	A"	1498	1498	0.07
29	A"	1490	1490	0.00
30	A"	1410	1410	10.67
31	A"	1249	1249	2.42
32	A"	1056	1056	0.18
33	A"	974	974	0.01
34	A"	943	943	0.06
35	A"	400	400	0.28
36	A"	304	304	1.77
37	A"	280	280	0.10
38	A"	249	249	4.89
39	A"	203	203	7.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.010	0.000
S2	-1.497	0.094	0.000
C3	0.832	1.440	0.000
C4	0.832	-0.731	1.255
C5	0.832	-0.731	-1.255
H6	-1.734	-1.225	0.000
H7	1.922	1.458	0.000
H8	0.483	1.973	-0.883
H9	0.483	1.973	0.883
H10	1.923	-0.756	1.270
H11	1.923	-0.756	-1.270
H12	0.485	-0.227	2.155
H13	0.472	-1.759	1.282
H14	0.485	-0.227	-2.155
H15	0.472	-1.759	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8455	1.5293	1.5272	1.5272	2.4081	2.1542	2.1753	2.1753	2.1586	2.1586	2.1700	2.1725	2.1700	2.1725
S2	1.8455		2.6899	2.7711	2.7711	1.3395	3.6812	2.8696	2.8696	3.7462	3.7462	2.9451	2.9924	2.9451	2.9924
C3	1.5293	2.6899		2.5081	2.5081	3.6990	1.0903	1.0890	1.0890	2.7622	2.7622	2.7462	3.4654	2.7462	3.4654
C4	1.5272	2.7711	2.5081		2.5104	2.8982	2.7493	3.4655	2.7521	1.0919	2.7513	1.0878	1.0893	3.4642	2.7610
C5	1.5272	2.7711	2.5081	2.5104		2.8982	2.7493	2.7521	3.4655	2.7513	1.0919	3.4642	2.7610	1.0878	1.0893
H6	2.4081	1.3395	3.6990	2.8982	2.8982		4.5345	3.9903	3.9903	3.8993	3.8993	3.2496	2.6066	3.2496	2.6066
H7	2.1542	3.6812	1.0903	2.7493	2.7493	4.5345		1.7649	1.7649	2.5533	2.5533	3.0899	3.7548	3.0899	3.7548
H8	2.1753	2.8696	1.0890	3.4655	2.7521	3.9903	1.7649		1.7668	3.7633	3.1103	3.7510	4.3151	2.5410	3.7537
H9	2.1753	2.8696	1.0890	2.7521	3.4655	3.9903	1.7649	1.7668		3.1103	3.7633	2.5410	3.7537	3.7510	4.3151
H10	2.1586	3.7462	2.7622	1.0919	2.7513	3.8993	2.5533	3.7633	3.1103		2.5404	1.7693	1.7638	3.7520	3.1024
H11	2.1586	3.7462	2.7622	2.7513	1.0919	3.8993	2.5533	3.1103	3.7633	2.5404		3.7520	3.1024	1.7693	1.7638
H12	2.1700	2.9451	2.7462	1.0878	3.4642	3.2496	3.0899	3.7510	2.5410	1.7693	3.7520		1.7634	4.3092	3.7627
H13	2.1725	2.9924	3.4654	1.0893	2.7610	2.6066	3.7548	4.3151	3.7537	1.7638	3.1024	1.7634		3.7627	2.5640
H14	2.1700	2.9451	2.7462	3.4642	1.0878	3.2496	3.0899	2.5410	3.7510	3.7520	1.7693	4.3092	3.7627		1.7634
H15	2.1725	2.9924	3.4654	2.7610	1.0893	2.6066	3.7548	3.7537	4.3151	3.1024	1.7638	3.7627	2.5640	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.954	C1	C3	H7	109.494
C1	C3	H8	111.250	C1	C3	H9	111.250
C1	C4	H10	109.902	C1	C4	H12	111.044
C1	C4	H13	111.160	C1	C5	H11	109.902
C1	C5	H14	111.044	C1	C5	H15	111.160
S2	C1	C3	105.317	S2	C1	C4	110.140
S2	C1	C5	110.140	C3	C1	C4	110.287
C3	C1	C5	110.287	C4	C1	C5	110.549
H7	C3	H8	108.159	H7	C3	H9	108.159
H8	C3	H9	108.427	H10	C4	H12	108.530
H10	C4	H13	107.927	H11	C5	H14	108.530
H11	C5	H15	107.927	H12	C4	H13	108.179
H14	C5	H15	108.179

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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