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	hartrees
Energy at 0K	-555.888440
Energy at 298.15K	-555.899348
HF Energy	-554.873740
Nuclear repulsion energy	245.079148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3173	26.57
2	A'	3160	3160	32.19
3	A'	3150	3150	38.78
4	A'	3083	3083	20.70
5	A'	3076	3076	29.58
6	A'	2777	2777	9.96
7	A'	1536	1536	7.06
8	A'	1527	1527	9.28
9	A'	1509	1509	0.26
10	A'	1463	1463	0.69
11	A'	1435	1435	9.59
12	A'	1299	1299	0.11
13	A'	1241	1241	34.00
14	A'	1087	1087	2.89
15	A'	975	975	0.45
16	A'	919	919	5.99
17	A'	866	866	0.99
18	A'	621	621	3.36
19	A'	402	402	1.25
20	A'	378	378	0.07
21	A'	311	311	0.13
22	A'	296	296	0.69
23	A"	3171	3171	24.67
24	A"	3166	3166	6.14
25	A"	3146	3146	0.71
26	A"	3072	3072	16.56
27	A"	1528	1528	6.79
28	A"	1504	1504	0.16
29	A"	1501	1501	0.14
30	A"	1436	1436	8.89
31	A"	1283	1283	1.96
32	A"	1073	1073	0.22
33	A"	987	987	0.01
34	A"	966	966	0.17
35	A"	409	409	0.45
36	A"	314	314	1.20
37	A"	292	292	0.00
38	A"	246	246	4.01
39	A"	183	183	12.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.004	0.000
S2	-1.497	0.084	0.000
C3	0.831	1.447	0.000
C4	0.831	-0.727	1.257
C5	0.831	-0.727	-1.257
H6	-1.701	-1.238	0.000
H7	1.926	1.462	0.000
H8	0.480	1.981	-0.888
H9	0.480	1.981	0.888
H10	1.927	-0.750	1.270
H11	1.927	-0.750	-1.270
H12	0.480	-0.221	2.159
H13	0.469	-1.760	1.281
H14	0.480	-0.221	-2.159
H15	0.469	-1.760	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8398	1.5321	1.5306	1.5306	2.3852	2.1589	2.1790	2.1790	2.1644	2.1644	2.1741	2.1770	2.1741	2.1770
S2	1.8398		2.6975	2.7670	2.7670	1.3373	3.6893	2.8797	2.8797	3.7457	3.7457	2.9425	2.9842	2.9425	2.9842
C3	1.5321	2.6975		2.5117	2.5117	3.6903	1.0948	1.0937	1.0937	2.7643	2.7643	2.7507	3.4723	2.7507	3.4723
C4	1.5306	2.7670	2.5117		2.5138	2.8722	2.7514	3.4723	2.7555	1.0963	2.7547	1.0926	1.0942	3.4710	2.7639
C5	1.5306	2.7670	2.5117	2.5138		2.8722	2.7514	2.7555	3.4723	2.7547	1.0963	3.4710	2.7639	1.0926	1.0942
H6	2.3852	1.3373	3.6903	2.8722	2.8722		4.5208	3.9876	3.9876	3.8745	3.8745	3.2323	2.5734	3.2323	2.5734
H7	2.1589	3.6893	1.0948	2.7514	2.7514	4.5208		1.7743	1.7743	2.5503	2.5503	3.0957	3.7604	3.0957	3.7604
H8	2.1790	2.8797	1.0937	3.4723	2.7555	3.9876	1.7743		1.7759	3.7692	3.1137	3.7589	4.3239	2.5420	3.7610
H9	2.1790	2.8797	1.0937	2.7555	3.4723	3.9876	1.7743	1.7759		3.1137	3.7692	2.5420	3.7610	3.7589	4.3239
H10	2.1644	3.7457	2.7643	1.0963	2.7547	3.8745	2.5503	3.7692	3.1137		2.5406	1.7790	1.7735	3.7595	3.1074
H11	2.1644	3.7457	2.7643	2.7547	1.0963	3.8745	2.5503	3.1137	3.7692	2.5406		3.7595	3.1074	1.7790	1.7735
H12	2.1741	2.9425	2.7507	1.0926	3.4710	3.2323	3.0957	3.7589	2.5420	1.7790	3.7595		1.7716	4.3177	3.7687
H13	2.1770	2.9842	3.4723	1.0942	2.7639	2.5734	3.7604	4.3239	3.7610	1.7735	3.1074	1.7716		3.7687	2.5626
H14	2.1741	2.9425	2.7507	3.4710	1.0926	3.2323	3.0957	2.5420	3.7589	3.7595	1.7790	4.3177	3.7687		1.7716
H15	2.1770	2.9842	3.4723	2.7639	1.0942	2.5734	3.7604	3.7610	4.3239	3.1074	1.7735	3.7687	2.5626	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.021	C1	C3	H7	109.415
C1	C3	H8	111.066	C1	C3	H9	111.066
C1	C4	H10	109.862	C1	C4	H12	110.845
C1	C4	H13	110.984	C1	C5	H11	109.862
C1	C5	H14	110.845	C1	C5	H15	110.984
S2	C1	C3	105.903	S2	C1	C4	110.029
S2	C1	C5	110.029	C3	C1	C4	110.189
C3	C1	C5	110.189	C4	C1	C5	110.409
H7	C3	H8	108.331	H7	C3	H9	108.331
H8	C3	H9	108.551	H10	C4	H12	108.727
H10	C4	H13	108.126	H11	C5	H14	108.727
H11	C5	H15	108.126	H12	C4	H13	108.217
H14	C5	H15	108.217

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

using model chemistry: MP3=FULL/6-311G**

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: MP3=FULL/6-311G**

States and conformations

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