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	hartrees
Energy at 0K	-555.707908
Energy at 298.15K	-555.718768
HF Energy	-554.883222
Nuclear repulsion energy	244.738790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3005	29.74
2	A'	3134	2991	36.35
3	A'	3124	2982	40.29
4	A'	3061	2921	24.45
5	A'	3052	2913	32.99
6	A'	2719	2595	11.25
7	A'	1537	1467	6.26
8	A'	1528	1458	7.89
9	A'	1509	1441	0.14
10	A'	1470	1403	0.52
11	A'	1439	1373	6.67
12	A'	1295	1236	0.14
13	A'	1239	1183	31.11
14	A'	1088	1039	1.88
15	A'	973	929	0.27
16	A'	900	859	4.76
17	A'	856	817	1.50
18	A'	611	584	3.76
19	A'	401	383	1.48
20	A'	375	358	0.04
21	A'	308	294	0.18
22	A'	294	281	0.74
23	A"	3147	3003	31.40
24	A"	3141	2998	4.61
25	A"	3119	2977	1.25
26	A"	3048	2909	18.22
27	A"	1528	1459	6.68
28	A"	1505	1436	0.05
29	A"	1500	1431	0.04
30	A"	1439	1373	6.81
31	A"	1280	1222	2.09
32	A"	1078	1029	0.11
33	A"	995	949	0.01
34	A"	963	920	0.01
35	A"	407	388	0.73
36	A"	310	296	1.13
37	A"	289	276	0.03
38	A"	242	231	5.70
39	A"	174	166	10.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	-0.005	0.000
S2	-1.505	0.087	0.000
C3	0.835	1.444	0.000
C4	0.835	-0.727	1.255
C5	0.835	-0.727	-1.255
H6	-1.716	-1.241	0.000
H7	1.929	1.457	0.000
H8	0.486	1.978	-0.886
H9	0.486	1.978	0.886
H10	1.930	-0.751	1.266
H11	1.930	-0.751	-1.266
H12	0.488	-0.221	2.157
H13	0.474	-1.758	1.282
H14	0.488	-0.221	-2.157
H15	0.474	-1.758	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8535	1.5293	1.5280	1.5280	2.4038	2.1551	2.1769	2.1769	2.1604	2.1604	2.1722	2.1753	2.1722	2.1753
S2	1.8535		2.7054	2.7775	2.7775	1.3443	3.6974	2.8859	2.8859	3.7556	3.7556	2.9528	2.9940	2.9528	2.9940
C3	1.5293	2.7054		2.5074	2.5074	3.7034	1.0935	1.0922	1.0922	2.7601	2.7601	2.7466	3.4677	2.7466	3.4677
C4	1.5280	2.7775	2.5074		2.5093	2.8889	2.7464	3.4676	2.7526	1.0950	2.7481	1.0912	1.0927	3.4663	2.7617
C5	1.5280	2.7775	2.5074	2.5093		2.8889	2.7464	2.7526	3.4676	2.7481	1.0950	3.4663	2.7617	1.0912	1.0927
H6	2.4038	1.3443	3.7034	2.8889	2.8889		4.5347	3.9996	3.9996	3.8902	3.8902	3.2478	2.5895	3.2478	2.5895
H7	2.1551	3.6974	1.0935	2.7464	2.7464	4.5347		1.7712	1.7712	2.5458	2.5458	3.0895	3.7549	3.0895	3.7549
H8	2.1769	2.8859	1.0922	3.4676	2.7526	3.9996	1.7712		1.7725	3.7637	3.1109	3.7545	4.3198	2.5398	3.7572
H9	2.1769	2.8859	1.0922	2.7526	3.4676	3.9996	1.7712	1.7725		3.1109	3.7637	2.5398	3.7572	3.7545	4.3198
H10	2.1604	3.7556	2.7601	1.0950	2.7481	3.8902	2.5458	3.7637	3.1109		2.5318	1.7760	1.7703	3.7517	3.1024
H11	2.1604	3.7556	2.7601	2.7481	1.0950	3.8902	2.5458	3.1109	3.7637	2.5318		3.7517	3.1024	1.7760	1.7703
H12	2.1722	2.9528	2.7466	1.0912	3.4663	3.2478	3.0895	3.7545	2.5398	1.7760	3.7517		1.7687	4.3136	3.7665
H13	2.1753	2.9940	3.4677	1.0927	2.7617	2.5895	3.7549	4.3198	3.7572	1.7703	3.1024	1.7687		3.7665	2.5637
H14	2.1722	2.9528	2.7466	3.4663	1.0912	3.2478	3.0895	2.5398	3.7545	3.7517	1.7760	4.3136	3.7665		1.7687
H15	2.1753	2.9940	3.4677	2.7617	1.0927	2.5895	3.7549	3.7572	4.3198	3.1024	1.7703	3.7665	2.5637	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.168	C1	C3	H7	109.382
C1	C3	H8	111.185	C1	C3	H9	111.185
C1	C4	H10	109.805	C1	C4	H12	110.961
C1	C4	H13	111.121	C1	C5	H11	109.805
C1	C5	H14	110.961	C1	C5	H15	111.121
S2	C1	C3	105.813	S2	C1	C4	110.072
S2	C1	C5	110.072	C3	C1	C4	110.197
C3	C1	C5	110.197	C4	C1	C5	110.395
H7	C3	H8	108.264	H7	C3	H9	108.264
H8	C3	H9	108.468	H10	C4	H12	108.659
H10	C4	H13	108.036	H11	C5	H14	108.659
H11	C5	H15	108.036	H12	C4	H13	108.170
H14	C5	H15	108.170

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

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

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