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	hartrees
Energy at 0K	-555.635113
Energy at 298.15K	-555.645956
HF Energy	-554.838715
Nuclear repulsion energy	243.214251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2988	26.41
2	A'	3140	2974	30.58
3	A'	3130	2965	38.89
4	A'	3057	2896	21.50
5	A'	3050	2889	31.81
6	A'	2723	2579	12.60
7	A'	1511	1432	6.15
8	A'	1498	1419	7.99
9	A'	1484	1406	0.07
10	A'	1432	1357	0.47
11	A'	1406	1332	5.86
12	A'	1281	1214	0.24
13	A'	1215	1151	32.40
14	A'	1063	1007	1.56
15	A'	959	908	0.21
16	A'	887	840	3.69
17	A'	853	808	1.33
18	A'	604	572	3.59
19	A'	396	375	1.12
20	A'	371	351	0.09
21	A'	305	289	0.12
22	A'	289	273	0.75
23	A"	3152	2986	27.21
24	A"	3147	2981	4.68
25	A"	3125	2960	0.89
26	A"	3047	2886	19.02
27	A"	1499	1420	6.17
28	A"	1481	1403	0.15
29	A"	1475	1397	0.00
30	A"	1407	1333	5.74
31	A"	1267	1201	3.00
32	A"	1053	998	0.08
33	A"	965	915	0.01
34	A"	951	901	0.12
35	A"	402	381	0.63
36	A"	306	290	1.33
37	A"	288	273	0.03
38	A"	255	242	6.04
39	A"	201	190	10.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.006	0.000
S2	-1.511	0.088	0.000
C3	0.838	1.452	0.000
C4	0.838	-0.732	1.263
C5	0.838	-0.732	-1.263
H6	-1.720	-1.249	0.000
H7	1.944	1.470	0.000
H8	0.483	1.991	-0.896
H9	0.483	1.991	0.896
H10	1.945	-0.757	1.278
H11	1.945	-0.757	-1.278
H12	0.485	-0.221	2.175
H13	0.474	-1.775	1.289
H14	0.485	-0.221	-2.175
H15	0.474	-1.775	-1.289

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8606	1.5387	1.5369	1.5369	2.4118	2.1747	2.1938	2.1938	2.1796	2.1796	2.1897	2.1922	2.1897	2.1922
S2	1.8606		2.7163	2.7903	2.7903	1.3534	3.7211	2.8987	2.8987	3.7807	3.7807	2.9679	3.0123	2.9679	3.0123
C3	1.5387	2.7163		2.5227	2.5227	3.7200	1.1060	1.1048	1.1048	2.7816	2.7816	2.7663	3.4940	2.7663	3.4940
C4	1.5369	2.7903	2.5227		2.5255	2.8992	2.7687	3.4935	2.7707	1.1075	2.7719	1.1037	1.1054	3.4933	2.7803
C5	1.5369	2.7903	2.5227	2.5255		2.8992	2.7687	2.7707	3.4935	2.7719	1.1075	3.4933	2.7803	1.1037	1.1054
H6	2.4118	1.3534	3.7200	2.8992	2.8992		4.5625	4.0196	4.0196	3.9128	3.9128	3.2631	2.5983	3.2631	2.5983
H7	2.1747	3.7211	1.1060	2.7687	2.7687	4.5625		1.7915	1.7915	2.5674	2.5674	3.1173	3.7885	3.1173	3.7885
H8	2.1938	2.8987	1.1048	3.4935	2.7707	4.0196	1.7915		1.7929	3.7971	3.1360	3.7849	4.3546	2.5549	3.7871
H9	2.1938	2.8987	1.1048	2.7707	3.4935	4.0196	1.7915	1.7929		3.1360	3.7971	2.5549	3.7871	3.7849	4.3546
H10	2.1796	3.7807	2.7816	1.1075	2.7719	3.9128	2.5674	3.7971	3.1360		2.5566	1.7956	1.7895	3.7874	3.1290
H11	2.1796	3.7807	2.7816	2.7719	1.1075	3.9128	2.5674	3.1360	3.7971	2.5566		3.7874	3.1290	1.7956	1.7895
H12	2.1897	2.9679	2.7663	1.1037	3.4933	3.2631	3.1173	3.7849	2.5549	1.7956	3.7874		1.7896	4.3496	3.7963
H13	2.1922	3.0123	3.4940	1.1054	2.7803	2.5983	3.7885	4.3546	3.7871	1.7895	3.1290	1.7896		3.7963	2.5771
H14	2.1897	2.9679	2.7663	3.4933	1.1037	3.2631	3.1173	2.5549	3.7849	3.7874	1.7956	4.3496	3.7963		1.7896
H15	2.1922	3.0123	3.4940	2.7803	1.1054	2.5983	3.7885	3.7871	4.3546	3.1290	1.7895	3.7963	2.5771	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.965	C1	C3	H7	109.542
C1	C3	H8	111.115	C1	C3	H9	111.115
C1	C4	H10	109.959	C1	C4	H12	110.972
C1	C4	H13	111.077	C1	C5	H11	109.959
C1	C5	H14	110.972	C1	C5	H15	111.077
S2	C1	C3	105.696	S2	C1	C4	110.061
S2	C1	C5	110.061	C3	C1	C4	110.214
C3	C1	C5	110.214	C4	C1	C5	110.492
H7	C3	H8	108.256	H7	C3	H9	108.256
H8	C3	H9	108.466	H10	C4	H12	108.590
H10	C4	H13	107.934	H11	C5	H14	108.590
H11	C5	H15	107.934	H12	C4	H13	108.214
H14	C5	H15	108.214

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

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

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