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	hartrees
Energy at 0K	-555.635872
Energy at 298.15K	-555.646711
HF Energy	-554.838690
Nuclear repulsion energy	243.185508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3024	26.78
2	A'	3138	3010	30.85
3	A'	3128	3001	39.51
4	A'	3055	2931	21.65
5	A'	3048	2924	32.23
6	A'	2722	2611	12.82
7	A'	1511	1450	6.06
8	A'	1498	1437	7.93
9	A'	1484	1424	0.07
10	A'	1432	1373	0.46
11	A'	1406	1349	5.79
12	A'	1281	1229	0.24
13	A'	1214	1165	32.51
14	A'	1063	1020	1.55
15	A'	958	919	0.20
16	A'	886	850	3.68
17	A'	852	817	1.37
18	A'	603	578	3.69
19	A'	396	380	1.13
20	A'	370	355	0.09
21	A'	305	293	0.12
22	A'	288	277	0.75
23	A"	3150	3022	27.73
24	A"	3145	3017	4.64
25	A"	3123	2996	0.89
26	A"	3044	2921	19.33
27	A"	1499	1438	6.12
28	A"	1480	1420	0.14
29	A"	1474	1415	0.00
30	A"	1407	1349	5.65
31	A"	1267	1215	3.01
32	A"	1052	1010	0.08
33	A"	965	926	0.01
34	A"	951	912	0.11
35	A"	402	386	0.63
36	A"	306	293	1.34
37	A"	288	276	0.03
38	A"	255	245	6.00
39	A"	201	193	10.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-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	1.992	-0.897
H9	0.483	1.992	0.897
H10	1.946	-0.757	1.278
H11	1.946	-0.757	-1.278
H12	0.485	-0.221	2.175
H13	0.474	-1.776	1.289
H14	0.485	-0.221	-2.175
H15	0.474	-1.776	-1.289

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8610	1.5388	1.5371	1.5371	2.4121	2.1748	2.1940	2.1940	2.1799	2.1799	2.1899	2.1925	2.1899	2.1925
S2	1.8610		2.7167	2.7907	2.7907	1.3535	3.7216	2.8991	2.8991	3.7813	3.7813	2.9683	3.0126	2.9683	3.0126
C3	1.5388	2.7167		2.5229	2.5229	3.7203	1.1061	1.1049	1.1049	2.7820	2.7820	2.7666	3.4943	2.7666	3.4943
C4	1.5371	2.7907	2.5229		2.5258	2.8994	2.7691	3.4939	2.7710	1.1076	2.7722	1.1038	1.1055	3.4937	2.7806
C5	1.5371	2.7907	2.5229	2.5258		2.8994	2.7691	2.7710	3.4939	2.7722	1.1076	3.4937	2.7806	1.1038	1.1055
H6	2.4121	1.3535	3.7203	2.8994	2.8994		4.5629	4.0199	4.0199	3.9131	3.9131	3.2634	2.5984	3.2634	2.5984
H7	2.1748	3.7216	1.1061	2.7691	2.7691	4.5629		1.7917	1.7917	2.5678	2.5678	3.1177	3.7890	3.1177	3.7890
H8	2.1940	2.8991	1.1049	3.4939	2.7710	4.0199	1.7917		1.7931	3.7977	3.1365	3.7853	4.3550	2.5552	3.7875
H9	2.1940	2.8991	1.1049	2.7710	3.4939	4.0199	1.7917	1.7931		3.1365	3.7977	2.5552	3.7875	3.7853	4.3550
H10	2.1799	3.7813	2.7820	1.1076	2.7722	3.9131	2.5678	3.7977	3.1365		2.5569	1.7958	1.7897	3.7879	3.1294
H11	2.1799	3.7813	2.7820	2.7722	1.1076	3.9131	2.5678	3.1365	3.7977	2.5569		3.7879	3.1294	1.7958	1.7897
H12	2.1899	2.9683	2.7666	1.1038	3.4937	3.2634	3.1177	3.7853	2.5552	1.7958	3.7879		1.7898	4.3501	3.7967
H13	2.1925	3.0126	3.4943	1.1055	2.7806	2.5984	3.7890	4.3550	3.7875	1.7897	3.1294	1.7898		3.7967	2.5773
H14	2.1899	2.9683	2.7666	3.4937	1.1038	3.2634	3.1177	2.5552	3.7853	3.7879	1.7958	4.3501	3.7967		1.7898
H15	2.1925	3.0126	3.4943	2.7806	1.1055	2.5984	3.7890	3.7875	4.3550	3.1294	1.7897	3.7967	2.5773	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.957	C1	C3	H7	109.542
C1	C3	H8	111.118	C1	C3	H9	111.118
C1	C4	H10	109.961	C1	C4	H12	110.976
C1	C4	H13	111.078	C1	C5	H11	109.961
C1	C5	H14	110.976	C1	C5	H15	111.078
S2	C1	C3	105.691	S2	C1	C4	110.057
S2	C1	C5	110.057	C3	C1	C4	110.219
C3	C1	C5	110.219	C4	C1	C5	110.494
H7	C3	H8	108.254	H7	C3	H9	108.254
H8	C3	H9	108.464	H10	C4	H12	108.589
H10	C4	H13	107.932	H11	C5	H14	108.589
H11	C5	H15	107.932	H12	C4	H13	108.210
H14	C5	H15	108.210

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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