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	hartrees
Energy at 0K	-555.746509
Energy at 298.15K	-555.757498
HF Energy	-554.855632
Nuclear repulsion energy	245.739228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3009	23.61
2	A'	3164	2997	25.12
3	A'	3154	2987	39.01
4	A'	3074	2912	17.40
5	A'	3068	2905	29.18
6	A'	2669	2528	11.07
7	A'	1554	1472	11.63
8	A'	1538	1457	14.63
9	A'	1522	1441	0.30
10	A'	1466	1389	2.12
11	A'	1437	1361	17.55
12	A'	1296	1227	0.10
13	A'	1241	1175	37.33
14	A'	1088	1031	2.92
15	A'	979	927	0.77
16	A'	903	856	5.72
17	A'	866	821	1.24
18	A'	625	591	2.97
19	A'	406	384	1.34
20	A'	382	361	0.11
21	A'	323	306	0.04
22	A'	300	284	1.06
23	A"	3176	3008	19.90
24	A"	3171	3003	5.40
25	A"	3149	2983	0.29
26	A"	3064	2902	16.73
27	A"	1541	1459	10.99
28	A"	1517	1437	0.36
29	A"	1510	1430	0.11
30	A"	1437	1361	16.32
31	A"	1282	1214	2.19
32	A"	1077	1020	0.38
33	A"	990	938	0.01
34	A"	968	917	0.51
35	A"	413	392	0.31
36	A"	318	302	1.24
37	A"	305	289	0.20
38	A"	265	251	3.88
39	A"	201	190	17.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.007	0.000
S2	-1.489	0.089	0.000
C3	0.827	1.441	0.000
C4	0.827	-0.728	1.254
C5	0.827	-0.728	-1.254
H6	-1.701	-1.240	0.000
H7	1.921	1.459	0.000
H8	0.476	1.975	-0.887
H9	0.476	1.975	0.887
H10	1.922	-0.752	1.272
H11	1.922	-0.752	-1.272
H12	0.474	-0.222	2.155
H13	0.466	-1.759	1.281
H14	0.474	-0.222	-2.155
H15	0.466	-1.759	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8322	1.5271	1.5258	1.5258	2.3850	2.1556	2.1752	2.1752	2.1617	2.1617	2.1697	2.1741	2.1697	2.1741
S2	1.8322		2.6815	2.7574	2.7574	1.3462	3.6748	2.8641	2.8641	3.7363	3.7363	2.9318	2.9796	2.9318	2.9796
C3	1.5271	2.6815		2.5046	2.5046	3.6846	1.0939	1.0929	1.0929	2.7613	2.7613	2.7443	3.4656	2.7443	3.4656
C4	1.5258	2.7574	2.5046		2.5077	2.8678	2.7478	3.4651	2.7496	1.0954	2.7528	1.0918	1.0936	3.4641	2.7604
C5	1.5258	2.7574	2.5046	2.5077		2.8678	2.7478	2.7496	3.4651	2.7528	1.0954	3.4641	2.7604	1.0918	1.0936
H6	2.3850	1.3462	3.6846	2.8678	2.8678		4.5169	3.9825	3.9825	3.8702	3.8702	3.2268	2.5696	3.2268	2.5696
H7	2.1556	3.6748	1.0939	2.7478	2.7478	4.5169		1.7717	1.7717	2.5512	2.5512	3.0921	3.7573	3.0921	3.7573
H8	2.1752	2.8641	1.0929	3.4651	2.7496	3.9825	1.7717		1.7732	3.7663	3.1106	3.7516	4.3175	2.5362	3.7547
H9	2.1752	2.8641	1.0929	2.7496	3.4651	3.9825	1.7717	1.7732		3.1106	3.7663	2.5362	3.7547	3.7516	4.3175
H10	2.1617	3.7363	2.7613	1.0954	2.7528	3.8702	2.5512	3.7663	3.1106		2.5433	1.7768	1.7706	3.7574	3.1064
H11	2.1617	3.7363	2.7613	2.7528	1.0954	3.8702	2.5512	3.1106	3.7663	2.5433		3.7574	3.1064	1.7768	1.7706
H12	2.1697	2.9318	2.7443	1.0918	3.4641	3.2268	3.0921	3.7516	2.5362	1.7768	3.7574		1.7688	4.3098	3.7641
H13	2.1741	2.9796	3.4656	1.0936	2.7604	2.5696	3.7573	4.3175	3.7547	1.7706	3.1064	1.7688		3.7641	2.5616
H14	2.1697	2.9318	2.7443	3.4641	1.0918	3.2268	3.0921	2.5362	3.7516	3.7574	1.7768	4.3098	3.7641		1.7688
H15	2.1741	2.9796	3.4656	2.7604	1.0936	2.5696	3.7573	3.7547	4.3175	3.1064	1.7706	3.7641	2.5616	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.038	C1	C3	H7	109.551
C1	C3	H8	111.160	C1	C3	H9	111.160
C1	C4	H10	110.040	C1	C4	H12	110.882
C1	C4	H13	111.130	C1	C5	H11	110.040
C1	C5	H14	110.882	C1	C5	H15	111.130
S2	C1	C3	105.565	S2	C1	C4	110.066
S2	C1	C5	110.066	C3	C1	C4	110.252
C3	C1	C5	110.252	C4	C1	C5	110.530
H7	C3	H8	108.223	H7	C3	H9	108.223
H8	C3	H9	108.430	H10	C4	H12	108.656
H10	C4	H13	107.974	H11	C5	H14	108.656
H11	C5	H15	107.974	H12	C4	H13	108.066
H14	C5	H15	108.066

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

using model chemistry: MP2=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: MP2=FULL/6-311G*

States and conformations

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