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	hartrees
Energy at 0K	-556.750043
Energy at 298.15K	-556.760651
HF Energy	-556.750043
Nuclear repulsion energy	244.386182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3006	28.63
2	A'	3087	2989	31.56
3	A'	3077	2980	45.03
4	A'	3022	2926	27.73
5	A'	3012	2917	40.74
6	A'	2679	2594	7.29
7	A'	1521	1473	5.79
8	A'	1506	1458	8.54
9	A'	1495	1448	0.19
10	A'	1430	1384	0.33
11	A'	1400	1356	7.27
12	A'	1251	1212	0.89
13	A'	1192	1154	39.41
14	A'	1056	1023	1.39
15	A'	934	904	0.38
16	A'	869	841	2.51
17	A'	810	785	1.74
18	A'	571	553	5.21
19	A'	365	354	0.97
20	A'	345	334	0.28
21	A'	278	269	0.38
22	A'	262	254	0.51
23	A"	3103	3005	30.28
24	A"	3098	3000	7.12
25	A"	3073	2975	1.56
26	A"	3008	2913	19.98
27	A"	1508	1460	7.50
28	A"	1491	1444	0.12
29	A"	1483	1436	0.01
30	A"	1401	1357	7.45
31	A"	1239	1200	3.69
32	A"	1045	1012	0.09
33	A"	961	931	0.01
34	A"	927	897	0.03
35	A"	376	364	0.86
36	A"	292	283	6.25
37	A"	263	255	0.43
38	A"	251	243	6.03
39	A"	211	205	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.354	-0.011	0.000
S2	-1.503	0.095	0.000
C3	0.834	1.444	0.000
C4	0.834	-0.734	1.260
C5	0.834	-0.734	-1.260
H6	-1.737	-1.230	0.000
H7	1.927	1.467	0.000
H8	0.480	1.976	-0.886
H9	0.480	1.976	0.886
H10	1.928	-0.760	1.281
H11	1.928	-0.760	-1.281
H12	0.481	-0.227	2.159
H13	0.472	-1.765	1.284
H14	0.481	-0.227	-2.159
H15	0.472	-1.765	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8599	1.5322	1.5301	1.5301	2.4201	2.1586	2.1789	2.1789	2.1635	2.1635	2.1736	2.1767	2.1736	2.1767
S2	1.8599		2.6978	2.7812	2.7812	1.3458	3.6940	2.8729	2.8729	3.7611	3.7611	2.9495	3.0014	2.9495	3.0014
C3	1.5322	2.6978		2.5167	2.5167	3.7091	1.0935	1.0919	1.0919	2.7748	2.7748	2.7533	3.4751	2.7533	3.4751
C4	1.5301	2.7812	2.5167		2.5205	2.9052	2.7624	3.4748	2.7582	1.0952	2.7672	1.0907	1.0924	3.4748	2.7687
C5	1.5301	2.7812	2.5167	2.5205		2.9052	2.7624	2.7582	3.4748	2.7672	1.0952	3.4748	2.7687	1.0907	1.0924
H6	2.4201	1.3458	3.7091	2.9052	2.9052		4.5494	3.9970	3.9970	3.9107	3.9107	3.2532	2.6100	3.2532	2.6100
H7	2.1586	3.6940	1.0935	2.7624	2.7624	4.5494		1.7708	1.7708	2.5698	2.5698	3.1026	3.7699	3.1026	3.7699
H8	2.1789	2.8729	1.0919	3.4748	2.7582	3.9970	1.7708		1.7723	3.7786	3.1205	3.7585	4.3242	2.5442	3.7613
H9	2.1789	2.8729	1.0919	2.7582	3.4748	3.9970	1.7708	1.7723		3.1205	3.7786	2.5442	3.7613	3.7585	4.3242
H10	2.1635	3.7611	2.7748	1.0952	2.7672	3.9107	2.5698	3.7786	3.1205		2.5621	1.7752	1.7691	3.7703	3.1160
H11	2.1635	3.7611	2.7748	2.7672	1.0952	3.9107	2.5698	3.1205	3.7786	2.5621		3.7703	3.1160	1.7752	1.7691
H12	2.1736	2.9495	2.7533	1.0907	3.4748	3.2532	3.1026	3.7585	2.5442	1.7752	3.7703		1.7691	4.3183	3.7708
H13	2.1767	3.0014	3.4751	1.0924	2.7687	2.6100	3.7699	4.3242	3.7613	1.7691	3.1160	1.7691		3.7708	2.5680
H14	2.1736	2.9495	2.7533	3.4748	1.0907	3.2532	3.1026	2.5442	3.7585	3.7703	1.7752	4.3183	3.7708		1.7691
H15	2.1767	3.0014	3.4751	2.7687	1.0924	2.6100	3.7699	3.7613	4.3242	3.1160	1.7691	3.7708	2.5680	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.725	C1	C3	H7	109.457
C1	C3	H8	111.157	C1	C3	H9	111.157
C1	C4	H10	109.888	C1	C4	H12	110.957
C1	C4	H13	111.100	C1	C5	H11	109.888
C1	C5	H14	110.957	C1	C5	H15	111.100
S2	C1	C3	104.959	S2	C1	C4	109.874
S2	C1	C5	109.874	C3	C1	C4	110.536
C3	C1	C5	110.536	C4	C1	C5	110.902
H7	C3	H8	108.242	H7	C3	H9	108.242
H8	C3	H9	108.494	H10	C4	H12	108.603
H10	C4	H13	107.941	H11	C5	H14	108.603
H11	C5	H15	107.941	H12	C4	H13	108.260
H14	C5	H15	108.260

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

using model chemistry: TPSSh/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.011
2	S	-0.173
3	C	-0.192
4	C	-0.188
5	C	-0.188
6	H	0.072
7	H	0.066
8	H	0.079
9	H	0.079
10	H	0.063
11	H	0.063
12	H	0.083
13	H	0.071
14	H	0.083
15	H	0.071

	x	y	z	Total
	1.568	-0.701	0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	11.374	0.101	0.000
y	0.101	9.929	0.000
z	0.000	0.000	9.416

<r²>	165.299
(<r²>)^1/2	12.857

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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