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	hartrees
Energy at 0K	-552.571289
Energy at 298.15K	-552.582402
HF Energy	-552.100335
Nuclear repulsion energy	243.934005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	2991	23.35
2	A'	3188	2979	24.07
3	A'	3178	2970	33.61
4	A'	3123	2918	15.44
5	A'	3114	2910	23.19
6	A'	2809	2625	15.20
7	A'	1630	1523	10.89
8	A'	1618	1512	11.76
9	A'	1606	1501	0.43
10	A'	1538	1437	2.00
11	A'	1511	1412	15.28
12	A'	1321	1235	0.58
13	A'	1294	1209	38.85
14	A'	1140	1065	1.96
15	A'	999	933	5.13
16	A'	933	872	2.77
17	A'	847	791	1.60
18	A'	614	574	3.81
19	A'	414	387	0.95
20	A'	386	360	0.23
21	A'	317	296	0.45
22	A'	300	280	0.81
23	A"	3199	2989	24.06
24	A"	3193	2983	4.02
25	A"	3172	2964	0.57
26	A"	3110	2906	12.80
27	A"	1619	1513	9.75
28	A"	1604	1499	0.45
29	A"	1598	1493	0.03
30	A"	1512	1413	12.57
31	A"	1307	1221	4.31
32	A"	1124	1051	0.01
33	A"	1053	984	0.02
34	A"	977	913	0.82
35	A"	419	392	0.34
36	A"	323	302	2.20
37	A"	298	279	0.00
38	A"	278	260	9.14
39	A"	242	226	12.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.337	-0.006	0.000
S2	-1.506	0.084	0.000
C3	0.838	1.457	0.000
C4	0.838	-0.732	1.266
C5	0.838	-0.732	-1.266
H6	-1.723	-1.234	0.000
H7	1.931	1.460	0.000
H8	0.486	1.985	-0.888
H9	0.486	1.985	0.888
H10	1.932	-0.744	1.272
H11	1.932	-0.744	-1.272
H12	0.484	-0.223	2.163
H13	0.481	-1.764	1.286
H14	0.484	-0.223	-2.163
H15	0.481	-1.764	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8451	1.5466	1.5432	1.5432	2.3984	2.1654	2.1851	2.1851	2.1690	2.1690	2.1787	2.1832	2.1787	2.1832
S2	1.8451		2.7164	2.7864	2.7864	1.3361	3.7016	2.8926	2.8926	3.7576	3.7576	2.9546	3.0032	2.9546	3.0032
C3	1.5466	2.7164		2.5289	2.5289	3.7152	1.0925	1.0917	1.0917	2.7671	2.7671	2.7614	3.4869	2.7614	3.4869
C4	1.5432	2.7864	2.5289		2.5325	2.9010	2.7571	3.4852	2.7655	1.0937	2.7634	1.0906	1.0924	3.4850	2.7765
C5	1.5432	2.7864	2.5289	2.5325		2.9010	2.7571	2.7655	3.4852	2.7634	1.0937	3.4850	2.7765	1.0906	1.0924
H6	2.3984	1.3361	3.7152	2.9010	2.9010		4.5396	4.0037	4.0037	3.9007	3.9007	3.2513	2.6066	3.2513	2.6066
H7	2.1654	3.7016	1.0925	2.7571	2.7571	4.5396		1.7755	1.7755	2.5444	2.5444	3.0990	3.7618	3.0990	3.7618
H8	2.1851	2.8926	1.0917	3.4852	2.7655	4.0037	1.7755		1.7765	3.7685	3.1119	3.7660	4.3340	2.5490	3.7700
H9	2.1851	2.8926	1.0917	2.7655	3.4852	4.0037	1.7755	1.7765		3.1119	3.7685	2.5490	3.7700	3.7660	4.3340
H10	2.1690	3.7576	2.7671	1.0937	2.7634	3.9007	2.5444	3.7685	3.1119		2.5431	1.7788	1.7736	3.7637	3.1126
H11	2.1690	3.7576	2.7671	2.7634	1.0937	3.9007	2.5444	3.1119	3.7685	2.5431		3.7637	3.1126	1.7788	1.7736
H12	2.1787	2.9546	2.7614	1.0906	3.4850	3.2513	3.0990	3.7660	2.5490	1.7788	3.7637		1.7734	4.3260	3.7782
H13	2.1832	3.0032	3.4869	1.0924	2.7765	2.6066	3.7618	4.3340	3.7700	1.7736	3.1126	1.7734		3.7782	2.5728
H14	2.1787	2.9546	2.7614	3.4850	1.0906	3.2513	3.0990	2.5490	3.7660	3.7637	1.7788	4.3260	3.7782		1.7734
H15	2.1832	3.0032	3.4869	2.7765	1.0924	2.6066	3.7618	3.7700	4.3340	3.1126	1.7736	3.7782	2.5728	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.555	C1	C3	H7	109.061
C1	C3	H8	110.653	C1	C3	H9	110.653
C1	C4	H10	109.502	C1	C4	H12	110.446
C1	C4	H13	110.698	C1	C5	H11	109.502
C1	C5	H14	110.446	C1	C5	H15	110.698
S2	C1	C3	106.103	S2	C1	C4	110.326
S2	C1	C5	110.326	C3	C1	C4	109.863
C3	C1	C5	109.863	C4	C1	C5	110.277
H7	C3	H8	108.759	H7	C3	H9	108.759
H8	C3	H9	108.912	H10	C4	H12	109.048
H10	C4	H13	108.447	H11	C5	H14	109.048
H11	C5	H15	108.447	H12	C4	H13	108.654
H14	C5	H15	108.654

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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