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	hartrees
Energy at 0K	-555.146607
Energy at 298.15K	-555.157408
HF Energy	-554.705843
Nuclear repulsion energy	240.386970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2999	25.16
2	A'	3140	2983	28.97
3	A'	3129	2973	41.57
4	A'	3054	2902	22.37
5	A'	3047	2895	31.21
6	A'	2505	2380	47.45
7	A'	1581	1502	10.20
8	A'	1569	1491	10.68
9	A'	1559	1481	0.66
10	A'	1501	1426	0.94
11	A'	1474	1400	13.64
12	A'	1308	1243	1.46
13	A'	1256	1193	42.58
14	A'	1100	1045	1.42
15	A'	981	932	0.95
16	A'	848	805	5.65
17	A'	823	782	4.03
18	A'	569	540	7.03
19	A'	404	384	1.40
20	A'	371	352	0.46
21	A'	298	283	0.58
22	A'	283	269	1.27
23	A"	3156	2998	32.72
24	A"	3151	2994	0.29
25	A"	3124	2968	0.81
26	A"	3044	2892	16.34
27	A"	1570	1492	8.09
28	A"	1557	1479	1.00
29	A"	1549	1472	0.00
30	A"	1474	1401	10.66
31	A"	1300	1236	5.13
32	A"	1091	1037	0.00
33	A"	1022	971	0.02
34	A"	974	925	0.40
35	A"	410	389	0.53
36	A"	304	289	2.24
37	A"	279	266	0.01
38	A"	247	235	4.91
39	A"	200	190	19.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.007	0.000
S2	-1.548	0.092	0.000
C3	0.855	1.463	0.000
C4	0.855	-0.739	1.272
C5	0.855	-0.739	-1.272
H6	-1.760	-1.272	0.000
H7	1.955	1.490	0.000
H8	0.494	1.992	-0.892
H9	0.494	1.992	0.892
H10	1.956	-0.763	1.297
H11	1.956	-0.763	-1.297
H12	0.493	-0.229	2.173
H13	0.490	-1.776	1.290
H14	0.493	-0.229	-2.173
H15	0.490	-1.776	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9364	1.5426	1.5413	1.5413	2.4910	2.1689	2.1910	2.1910	2.1726	2.1726	2.1873	2.1924	2.1873	2.1924
S2	1.9364		2.7669	2.8436	2.8436	1.3801	3.7723	2.9280	2.9280	3.8332	3.8332	2.9986	3.0511	2.9986	3.0511
C3	1.5426	2.7669		2.5431	2.5431	3.7839	1.1005	1.0984	1.0984	2.8012	2.8012	2.7778	3.5056	2.7778	3.5056
C4	1.5413	2.8436	2.5431		2.5442	2.9567	2.7926	3.5032	2.7808	1.1015	2.7949	1.0975	1.0996	3.5019	2.7879
C5	1.5413	2.8436	2.5431	2.5442		2.9567	2.7926	2.7808	3.5032	2.7949	1.1015	3.5019	2.7879	1.0975	1.0996
H6	2.4910	1.3801	3.7839	2.9567	2.9567		4.6296	4.0650	4.0650	3.9689	3.9689	3.2995	2.6424	3.2995	2.6424
H7	2.1689	3.7723	1.1005	2.7926	2.7926	4.6296		1.7845	1.7845	2.5994	2.5994	3.1333	3.8053	3.1333	3.8053
H8	2.1910	2.9280	1.0984	3.5032	2.7808	4.0650	1.7845		1.7843	3.8101	3.1448	3.7851	4.3542	2.5635	3.7889
H9	2.1910	2.9280	1.0984	2.7808	3.5032	4.0650	1.7845	1.7843		3.1448	3.8101	2.5635	3.7889	3.7851	4.3542
H10	2.1726	3.8332	2.8012	1.1015	2.7949	3.9689	2.5994	3.8101	3.1448		2.5934	1.7877	1.7824	3.8038	3.1412
H11	2.1726	3.8332	2.8012	2.7949	1.1015	3.9689	2.5994	3.1448	3.8101	2.5934		3.8038	3.1412	1.7877	1.7824
H12	2.1873	2.9986	2.7778	1.0975	3.5019	3.2995	3.1333	3.7851	2.5635	1.7877	3.8038		1.7821	4.3468	3.7933
H13	2.1924	3.0511	3.5056	1.0996	2.7879	2.6424	3.8053	4.3542	3.7889	1.7824	3.1412	1.7821		3.7933	2.5797
H14	2.1873	2.9986	2.7778	3.5019	1.0975	3.2995	3.1333	2.5635	3.7851	3.8038	1.7877	4.3468	3.7933		1.7821
H15	2.1924	3.0511	3.5056	2.7879	1.0996	2.6424	3.8053	3.7889	4.3542	3.1412	1.7824	3.7933	2.5797	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.917	C1	C3	H7	109.144
C1	C3	H8	110.999	C1	C3	H9	110.999
C1	C4	H10	109.457	C1	C4	H12	110.851
C1	C4	H13	111.131	C1	C5	H11	109.457
C1	C5	H14	110.851	C1	C5	H15	111.131
S2	C1	C3	104.806	S2	C1	C4	109.176
S2	C1	C5	109.176	C3	C1	C4	111.105
C3	C1	C5	111.105	C4	C1	C5	111.244
H7	C3	H8	108.498	H7	C3	H9	108.498
H8	C3	H9	108.634	H10	C4	H12	108.771
H10	C4	H13	108.150	H11	C5	H14	108.771
H11	C5	H15	108.150	H12	C4	H13	108.408
H14	C5	H15	108.408

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

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

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