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	hartrees
Energy at 0K	-555.700325
Energy at 298.15K	-555.711203
HF Energy	-554.873476
Nuclear repulsion energy	244.614982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2994	29.44
2	A'	3124	2981	36.92
3	A'	3115	2972	39.07
4	A'	3050	2910	22.15
5	A'	3042	2903	31.66
6	A'	2744	2618	11.20
7	A'	1532	1462	6.31
8	A'	1523	1453	8.62
9	A'	1506	1436	0.21
10	A'	1458	1391	0.44
11	A'	1430	1364	7.89
12	A'	1291	1232	0.11
13	A'	1234	1178	33.26
14	A'	1082	1032	2.72
15	A'	969	925	0.44
16	A'	912	871	5.73
17	A'	859	819	1.15
18	A'	614	586	3.68
19	A'	400	381	1.27
20	A'	375	358	0.06
21	A'	310	296	0.13
22	A'	295	281	0.68
23	A"	3136	2992	28.92
24	A"	3130	2987	5.39
25	A"	3110	2967	0.80
26	A"	3039	2899	18.09
27	A"	1524	1454	6.38
28	A"	1501	1432	0.14
29	A"	1498	1429	0.12
30	A"	1431	1365	7.09
31	A"	1276	1218	1.80
32	A"	1069	1020	0.20
33	A"	984	939	0.01
34	A"	960	916	0.14
35	A"	407	388	0.46
36	A"	312	297	1.17
37	A"	291	277	0.00
38	A"	246	234	4.15
39	A"	183	175	11.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.005	0.000
S2	-1.499	0.085	0.000
C3	0.833	1.449	0.000
C4	0.833	-0.729	1.259
C5	0.833	-0.729	-1.259
H6	-1.705	-1.240	0.000
H7	1.930	1.464	0.000
H8	0.481	1.984	-0.890
H9	0.481	1.984	0.890
H10	1.931	-0.752	1.272
H11	1.931	-0.752	-1.272
H12	0.481	-0.221	2.163
H13	0.470	-1.763	1.284
H14	0.481	-0.221	-2.163
H15	0.470	-1.763	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8435	1.5346	1.5331	1.5331	2.3909	2.1630	2.1832	2.1832	2.1685	2.1685	2.1783	2.1812	2.1783	2.1812
S2	1.8435		2.7020	2.7723	2.7723	1.3403	3.6962	2.8845	2.8845	3.7532	3.7532	2.9485	2.9903	2.9485	2.9903
C3	1.5346	2.7020		2.5160	2.5160	3.6976	1.0972	1.0961	1.0961	2.7696	2.7696	2.7555	3.4788	2.7555	3.4788
C4	1.5331	2.7723	2.5160		2.5181	2.8787	2.7566	3.4788	2.7606	1.0986	2.7595	1.0950	1.0966	3.4774	2.7691
C5	1.5331	2.7723	2.5160	2.5181		2.8787	2.7566	2.7606	3.4788	2.7595	1.0986	3.4774	2.7691	1.0950	1.0966
H6	2.3909	1.3403	3.6976	2.8787	2.8787		4.5304	3.9954	3.9954	3.8832	3.8832	3.2397	2.5794	3.2397	2.5794
H7	2.1630	3.6962	1.0972	2.7566	2.7566	4.5304		1.7780	1.7780	2.5553	2.5553	3.1013	3.7679	3.1013	3.7679
H8	2.1832	2.8845	1.0961	3.4788	2.7606	3.9954	1.7780		1.7796	3.7767	3.1200	3.7659	4.3323	2.5463	3.7682
H9	2.1832	2.8845	1.0961	2.7606	3.4788	3.9954	1.7780	1.7796		3.1200	3.7767	2.5463	3.7682	3.7659	4.3323
H10	2.1685	3.7532	2.7696	1.0986	2.7595	3.8832	2.5553	3.7767	3.1200		2.5448	1.7827	1.7772	3.7665	3.1133
H11	2.1685	3.7532	2.7696	2.7595	1.0986	3.8832	2.5553	3.1200	3.7767	2.5448		3.7665	3.1133	1.7827	1.7772
H12	2.1783	2.9485	2.7555	1.0950	3.4774	3.2397	3.1013	3.7659	2.5463	1.7827	3.7665		1.7754	4.3261	3.7763
H13	2.1812	2.9903	3.4788	1.0966	2.7691	2.5794	3.7679	4.3323	3.7682	1.7772	3.1133	1.7754		3.7763	2.5677
H14	2.1783	2.9485	2.7555	3.4774	1.0950	3.2397	3.1013	2.5463	3.7659	3.7665	1.7827	4.3261	3.7763		1.7754
H15	2.1812	2.9903	3.4788	2.7691	1.0966	2.5794	3.7679	3.7682	4.3323	3.1133	1.7772	3.7763	2.5677	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.056	C1	C3	H7	109.421
C1	C3	H8	111.075	C1	C3	H9	111.075
C1	C4	H10	109.863	C1	C4	H12	110.855
C1	C4	H13	110.998	C1	C5	H11	109.863
C1	C5	H14	110.855	C1	C5	H15	110.998
S2	C1	C3	105.867	S2	C1	C4	110.035
S2	C1	C5	110.035	C3	C1	C4	110.199
C3	C1	C5	110.199	C4	C1	C5	110.413
H7	C3	H8	108.322	H7	C3	H9	108.322
H8	C3	H9	108.542	H10	C4	H12	108.713
H10	C4	H13	108.113	H11	C5	H14	108.713
H11	C5	H15	108.113	H12	C4	H13	108.218
H14	C5	H15	108.218

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

using model chemistry: QCISD/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: QCISD/6-311G**

States and conformations

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