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	hartrees
Energy at 0K	-552.596221
Energy at 298.15K	-552.607246
HF Energy	-552.099639
Nuclear repulsion energy	243.395434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3012	20.85
2	A'	3154	3000	20.31
3	A'	3143	2990	33.72
4	A'	3077	2927	11.94
5	A'	3071	2921	21.76
6	A'	2769	2635	11.68
7	A'	1609	1531	9.91
8	A'	1597	1519	10.98
9	A'	1586	1509	0.43
10	A'	1507	1434	1.56
11	A'	1481	1409	14.12
12	A'	1295	1231	0.86
13	A'	1268	1206	37.21
14	A'	1119	1064	1.53
15	A'	977	929	4.08
16	A'	909	865	3.05
17	A'	826	786	1.63
18	A'	598	568	3.78
19	A'	406	386	1.03
20	A'	378	360	0.25
21	A'	314	299	0.30
22	A'	297	283	1.04
23	A"	3164	3010	20.44
24	A"	3159	3005	3.92
25	A"	3138	2985	0.36
26	A"	3068	2918	11.37
27	A"	1598	1521	9.09
28	A"	1584	1507	0.44
29	A"	1578	1501	0.02
30	A"	1482	1410	11.10
31	A"	1282	1220	4.58
32	A"	1105	1051	0.01
33	A"	1035	984	0.02
34	A"	958	911	0.63
35	A"	412	392	0.47
36	A"	318	303	2.58
37	A"	297	283	0.08
38	A"	277	264	7.27
39	A"	240	228	15.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.006	0.000
S2	-1.508	0.085	0.000
C3	0.839	1.461	0.000
C4	0.839	-0.734	1.270
C5	0.839	-0.734	-1.270
H6	-1.713	-1.239	0.000
H7	1.935	1.465	0.000
H8	0.482	1.988	-0.892
H9	0.482	1.988	0.892
H10	1.936	-0.747	1.277
H11	1.936	-0.747	-1.277
H12	0.479	-0.221	2.167
H13	0.478	-1.769	1.287
H14	0.479	-0.221	-2.167
H15	0.478	-1.769	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8511	1.5495	1.5460	1.5460	2.3957	2.1693	2.1891	2.1891	2.1732	2.1732	2.1825	2.1872	2.1825	2.1872
S2	1.8511		2.7203	2.7911	2.7911	1.3401	3.7092	2.8942	2.8942	3.7660	3.7660	2.9563	3.0065	2.9563	3.0065
C3	1.5495	2.7203		2.5361	2.5361	3.7153	1.0964	1.0956	1.0956	2.7763	2.7763	2.7672	3.4960	2.7672	3.4960
C4	1.5460	2.7911	2.5361		2.5397	2.8948	2.7660	3.4943	2.7711	1.0976	2.7730	1.0945	1.0964	3.4939	2.7821
C5	1.5460	2.7911	2.5361	2.5397		2.8948	2.7660	2.7711	3.4943	2.7730	1.0976	3.4939	2.7821	1.0945	1.0964
H6	2.3957	1.3401	3.7153	2.8948	2.8948		4.5412	4.0036	4.0036	3.8975	3.8975	3.2466	2.5959	3.2466	2.5959
H7	2.1693	3.7092	1.0964	2.7660	2.7660	4.5412		1.7832	1.7832	2.5536	2.5536	3.1083	3.7737	3.1083	3.7737
H8	2.1891	2.8942	1.0956	3.4943	2.7711	4.0036	1.7832		1.7841	3.7807	3.1207	3.7737	4.3433	2.5508	3.7778
H9	2.1891	2.8942	1.0956	2.7711	3.4943	4.0036	1.7832	1.7841		3.1207	3.7807	2.5508	3.7778	3.7737	4.3433
H10	2.1732	3.7660	2.7763	1.0976	2.7730	3.8975	2.5536	3.7807	3.1207		2.5534	1.7867	1.7812	3.7764	3.1218
H11	2.1732	3.7660	2.7763	2.7730	1.0976	3.8975	2.5536	3.1207	3.7807	2.5534		3.7764	3.1218	1.7867	1.7812
H12	2.1825	2.9563	2.7672	1.0945	3.4939	3.2466	3.1083	3.7737	2.5508	1.7867	3.7764		1.7808	4.3349	3.7855
H13	2.1872	3.0065	3.4960	1.0964	2.7821	2.5959	3.7737	4.3433	3.7778	1.7812	3.1218	1.7808		3.7855	2.5742
H14	2.1825	2.9563	2.7672	3.4939	1.0945	3.2466	3.1083	2.5508	3.7737	3.7764	1.7867	4.3349	3.7855		1.7808
H15	2.1872	3.0065	3.4960	2.7821	1.0964	2.5959	3.7737	3.7778	4.3433	3.1218	1.7812	3.7855	2.5742	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.984	C1	C3	H7	108.944
C1	C3	H8	110.533	C1	C3	H9	110.533
C1	C4	H10	109.412	C1	C4	H12	110.317
C1	C4	H13	110.578	C1	C5	H11	109.412
C1	C5	H14	110.317	C1	C5	H15	110.578
S2	C1	C3	105.910	S2	C1	C4	110.170
S2	C1	C5	110.170	C3	C1	C4	110.025
C3	C1	C5	110.025	C4	C1	C5	110.447
H7	C3	H8	108.885	H7	C3	H9	108.885
H8	C3	H9	109.023	H10	C4	H12	109.189
H10	C4	H13	108.560	H11	C5	H14	109.189
H11	C5	H15	108.560	H12	C4	H13	108.748
H14	C5	H15	108.748

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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