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	hartrees
Energy at 0K	-556.385787
Energy at 298.15K
HF Energy	-556.098483
Nuclear repulsion energy	244.552349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3145	31.08
2	A'	3129	3129	35.42
3	A'	3118	3118	46.26
4	A'	3059	3059	25.24
5	A'	3050	3050	37.20
6	A'	2643	2643	15.49
7	A'	1550	1550	9.66
8	A'	1534	1534	12.61
9	A'	1520	1520	0.25
10	A'	1462	1462	1.09
11	A'	1433	1433	12.77
12	A'	1278	1278	0.33
13	A'	1222	1222	43.09
14	A'	1081	1081	2.48
15	A'	963	963	0.79
16	A'	888	888	5.40
17	A'	839	839	1.81
18	A'	598	598	5.40
19	A'	400	400	1.20
20	A'	373	373	0.21
21	A'	308	308	0.12
22	A'	291	291	0.94
23	A"	3143	3143	31.55
24	A"	3137	3137	5.56
25	A"	3113	3113	0.96
26	A"	3046	3046	19.48
27	A"	1536	1536	9.85
28	A"	1516	1516	0.38
29	A"	1508	1508	0.05
30	A"	1433	1433	11.29
31	A"	1264	1264	3.03
32	A"	1068	1068	0.21
33	A"	987	987	0.01
34	A"	953	953	0.27
35	A"	407	407	0.23
36	A"	308	308	1.33
37	A"	291	291	0.00
38	A"	256	256	4.34
39	A"	202	202	15.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.009	0.000
S2	-1.502	0.092	0.000
C3	0.834	1.444	0.000
C4	0.834	-0.731	1.258
C5	0.834	-0.731	-1.258
H6	-1.727	-1.238	0.000
H7	1.926	1.467	0.000
H8	0.484	1.979	-0.885
H9	0.484	1.979	0.885
H10	1.928	-0.757	1.280
H11	1.928	-0.757	-1.280
H12	0.483	-0.228	2.160
H13	0.476	-1.763	1.287
H14	0.483	-0.228	-2.160
H15	0.476	-1.763	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8540	1.5313	1.5299	1.5299	2.4121	2.1600	2.1803	2.1803	2.1655	2.1655	2.1752	2.1794	2.1752	2.1794
S2	1.8540		2.6988	2.7781	2.7781	1.3485	3.6939	2.8794	2.8794	3.7579	3.7579	2.9509	3.0019	2.9509	3.0019
C3	1.5313	2.6988		2.5129	2.5129	3.7074	1.0929	1.0916	1.0916	2.7706	2.7706	2.7540	3.4738	2.7540	3.4738
C4	1.5299	2.7781	2.5129		2.5168	2.8974	2.7585	3.4731	2.7583	1.0945	2.7642	1.0905	1.0923	3.4730	2.7696
C5	1.5299	2.7781	2.5129	2.5168		2.8974	2.7585	2.7583	3.4731	2.7642	1.0945	3.4730	2.7696	1.0905	1.0923
H6	2.4121	1.3485	3.7074	2.8974	2.8974		4.5451	4.0025	4.0025	3.9017	3.9017	3.2504	2.6047	3.2504	2.6047
H7	2.1600	3.6939	1.0929	2.7585	2.7585	4.5451		1.7676	1.7676	2.5655	2.5655	3.1021	3.7672	3.1021	3.7672
H8	2.1803	2.8794	1.0916	3.4731	2.7583	4.0025	1.7676		1.7697	3.7754	3.1182	3.7609	4.3268	2.5493	3.7638
H9	2.1803	2.8794	1.0916	2.7583	3.4731	4.0025	1.7676	1.7697		3.1182	3.7754	2.5493	3.7638	3.7609	4.3268
H10	2.1655	3.7579	2.7706	1.0945	2.7642	3.9017	2.5655	3.7754	3.1182		2.5600	1.7724	1.7663	3.7684	3.1158
H11	2.1655	3.7579	2.7706	2.7642	1.0945	3.9017	2.5655	3.1182	3.7754	2.5600		3.7684	3.1158	1.7724	1.7663
H12	2.1752	2.9509	2.7540	1.0905	3.4730	3.2504	3.1021	3.7609	2.5493	1.7724	3.7684		1.7659	4.3201	3.7732
H13	2.1794	3.0019	3.4738	1.0923	2.7696	2.6047	3.7672	4.3268	3.7638	1.7663	3.1158	1.7659		3.7732	2.5737
H14	2.1752	2.9509	2.7540	3.4730	1.0905	3.2504	3.1021	2.5493	3.7609	3.7684	1.7724	4.3201	3.7732		1.7659
H15	2.1794	3.0019	3.4738	2.7696	1.0923	2.6047	3.7672	3.7638	4.3268	3.1158	1.7663	3.7732	2.5737	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.461	C1	C3	H7	109.663
C1	C3	H8	111.350	C1	C3	H9	111.350
C1	C4	H10	110.104	C1	C4	H12	111.116
C1	C4	H13	111.336	C1	C5	H11	110.104
C1	C5	H14	111.116	C1	C5	H15	111.336
S2	C1	C3	105.332	S2	C1	C4	109.999
S2	C1	C5	109.999	C3	C1	C4	110.348
C3	C1	C5	110.348	C4	C1	C5	110.686
H7	C3	H8	108.026	H7	C3	H9	108.026
H8	C3	H9	108.307	H10	C4	H12	108.425
H10	C4	H13	107.747	H11	C5	H14	108.425
H11	C5	H15	107.747	H12	C4	H13	107.993
H14	C5	H15	107.993

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311G*

States and conformations

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