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	hartrees
Energy at 0K	-555.737214
Energy at 298.15K	-555.748006
HF Energy	-554.882925
Nuclear repulsion energy	244.335363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3128	3013
2	A'	3112	2998
3	A'	3103	2989
4	A'	3037	2925
5	A'	3029	2917
6	A'	2695	2596
7	A'	1523	1467
8	A'	1514	1459
9	A'	1495	1440
10	A'	1454	1401
11	A'	1422	1370
12	A'	1279	1232
13	A'	1223	1178
14	A'	1077	1037
15	A'	962	927
16	A'	889	856
17	A'	844	813
18	A'	600	578
19	A'	396	381
20	A'	370	356
21	A'	307	296
22	A'	291	281
23	A"	3126	3011
24	A"	3121	3006
25	A"	3098	2984
26	A"	3025	2913
27	A"	1514	1459
28	A"	1491	1436
29	A"	1485	1431
30	A"	1422	1370
31	A"	1265	1219
32	A"	1067	1027
33	A"	984	948
34	A"	952	917
35	A"	402	387
36	A"	307	296
37	A"	288	277
38	A"	239	231
39	A"	170	163

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.006	0.000
S2	-1.508	0.087	0.000
C3	0.837	1.446	0.000
C4	0.837	-0.729	1.257
C5	0.837	-0.729	-1.257
H6	-1.713	-1.244	0.000
H7	1.932	1.459	0.000
H8	0.486	1.980	-0.888
H9	0.486	1.980	0.888
H10	1.933	-0.752	1.268
H11	1.933	-0.752	-1.268
H12	0.486	-0.221	2.159
H13	0.474	-1.761	1.282
H14	0.486	-0.221	-2.159
H15	0.474	-1.761	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8584	1.5316	1.5300	1.5300	2.4043	2.1568	2.1797	2.1797	2.1628	2.1628	2.1745	2.1779	2.1745	2.1779
S2	1.8584		2.7098	2.7824	2.7824	1.3467	3.7031	2.8890	2.8890	3.7622	3.7622	2.9555	2.9985	2.9555	2.9985
C3	1.5316	2.7098		2.5119	2.5119	3.7059	1.0955	1.0941	1.0941	2.7645	2.7645	2.7506	3.4733	2.7506	3.4733
C4	1.5300	2.7824	2.5119		2.5135	2.8885	2.7502	3.4731	2.7566	1.0970	2.7528	1.0931	1.0946	3.4713	2.7649
C5	1.5300	2.7824	2.5119	2.5135		2.8885	2.7502	2.7566	3.4731	2.7528	1.0970	3.4713	2.7649	1.0931	1.0946
H6	2.4043	1.3467	3.7059	2.8885	2.8885		4.5372	4.0020	4.0020	3.8914	3.8914	3.2472	2.5875	3.2472	2.5875
H7	2.1568	3.7031	1.0955	2.7502	2.7502	4.5372		1.7756	1.7756	2.5484	2.5484	3.0943	3.7600	3.0943	3.7600
H8	2.1797	2.8890	1.0941	3.4731	2.7566	4.0020	1.7756		1.7759	3.7696	3.1154	3.7595	4.3257	2.5425	3.7625
H9	2.1797	2.8890	1.0941	2.7566	3.4731	4.0020	1.7756	1.7759		3.1154	3.7696	2.5425	3.7625	3.7595	4.3257
H10	2.1628	3.7622	2.7645	1.0970	2.7528	3.8914	2.5484	3.7696	3.1154		2.5361	1.7803	1.7742	3.7579	3.1068
H11	2.1628	3.7622	2.7645	2.7528	1.0970	3.8914	2.5484	3.1154	3.7696	2.5361		3.7579	3.1068	1.7803	1.7742
H12	2.1745	2.9555	2.7506	1.0931	3.4713	3.2472	3.0943	3.7595	2.5425	1.7803	3.7579		1.7723	4.3187	3.7706
H13	2.1779	2.9985	3.4733	1.0946	2.7649	2.5875	3.7600	4.3257	3.7625	1.7742	3.1068	1.7723		3.7706	2.5647
H14	2.1745	2.9555	2.7506	3.4713	1.0931	3.2472	3.0943	2.5425	3.7595	3.7579	1.7803	4.3187	3.7706		1.7723
H15	2.1779	2.9985	3.4733	2.7649	1.0946	2.5875	3.7600	3.7625	4.3257	3.1068	1.7742	3.7706	2.5647	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.886	C1	C3	H7	109.242
C1	C3	H8	111.135	C1	C3	H9	111.135
C1	C4	H10	109.727	C1	C4	H12	110.890
C1	C4	H13	111.068	C1	C5	H11	109.727
C1	C5	H14	110.890	C1	C5	H15	111.068
S2	C1	C3	105.732	S2	C1	C4	110.022
S2	C1	C5	110.022	C3	C1	C4	110.259
C3	C1	C5	110.259	C4	C1	C5	110.448
H7	C3	H8	108.372	H7	C3	H9	108.372
H8	C3	H9	108.502	H10	C4	H12	108.759
H10	C4	H13	108.103	H11	C5	H14	108.759
H11	C5	H15	108.103	H12	C4	H13	108.213
H14	C5	H15	108.213

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

using model chemistry: QCISD(T)/TZVP

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: QCISD(T)/TZVP

States and conformations

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