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	hartrees
Energy at 0K	-553.701437
Energy at 298.15K
HF Energy	-553.701437
Nuclear repulsion energy	242.750978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3002	17.11
2	A'	3111	2983	21.96
3	A'	3106	2978	4.87
4	A'	3039	2913	20.78
5	A'	3034	2909	11.27
6	A'	2517	2413	28.69
7	A'	1574	1509	12.67
8	A'	1563	1498	14.45
9	A'	1546	1482	1.41
10	A'	1483	1421	2.93
11	A'	1453	1393	24.17
12	A'	1291	1238	2.00
13	A'	1238	1187	58.95
14	A'	1091	1045	1.52
15	A'	974	934	2.17
16	A'	853	817	3.20
17	A'	819	785	7.58
18	A'	588	564	9.52
19	A'	396	380	1.31
20	A'	373	357	0.59
21	A'	295	283	1.37
22	A'	278	267	0.98
23	A"	3129	3000	8.49
24	A"	3125	2995	3.75
25	A"	3105	2977	2.67
26	A"	3032	2907	7.90
27	A"	1563	1498	10.86
28	A"	1541	1477	0.51
29	A"	1536	1473	0.34
30	A"	1458	1398	20.52
31	A"	1284	1231	7.63
32	A"	1086	1041	0.00
33	A"	1017	975	0.01
34	A"	969	929	1.09
35	A"	404	387	0.16
36	A"	306	293	0.53
37	A"	283	272	0.00
38	A"	236	226	0.06
39	A"	369i	353i	30.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.370	-0.004	0.000
S2	-1.526	0.084	0.000
C3	0.845	1.455	0.000
C4	0.845	-0.729	1.263
C5	0.845	-0.729	-1.263
H6	-1.732	-1.271	0.000
H7	1.941	1.473	0.000
H8	0.484	1.978	-0.891
H9	0.484	1.978	0.891
H10	1.941	-0.744	1.284
H11	1.941	-0.744	-1.284
H12	0.478	-0.218	2.158
H13	0.486	-1.764	1.277
H14	0.478	-0.218	-2.158
H15	0.486	-1.764	-1.277

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8975	1.5343	1.5319	1.5319	2.4537	2.1563	2.1766	2.1766	2.1601	2.1601	2.1712	2.1774	2.1712	2.1774
S2	1.8975		2.7382	2.8062	2.8062	1.3699	3.7342	2.9018	2.9018	3.7887	3.7887	2.9601	3.0151	2.9601	3.0151
C3	1.5343	2.7382		2.5228	2.5228	3.7504	1.0961	1.0945	1.0945	2.7725	2.7725	2.7548	3.4813	2.7548	3.4813
C4	1.5319	2.8062	2.5228		2.5269	2.9203	2.7651	3.4786	2.7567	1.0971	2.7736	1.0935	1.0955	3.4788	2.7669
C5	1.5319	2.8062	2.5228	2.5269		2.9203	2.7651	2.7567	3.4786	2.7736	1.0971	3.4788	2.7669	1.0935	1.0955
H6	2.4537	1.3699	3.7504	2.9203	2.9203		4.5841	4.0321	4.0321	3.9266	3.9266	3.2632	2.6064	3.2632	2.6064
H7	2.1563	3.7342	1.0961	2.7651	2.7651	4.5841		1.7809	1.7809	2.5622	2.5622	3.1073	3.7716	3.1073	3.7716
H8	2.1766	2.9018	1.0945	3.4786	2.7567	4.0321	1.7809		1.7813	3.7772	3.1134	3.7574	4.3250	2.5358	3.7622
H9	2.1766	2.9018	1.0945	2.7567	3.4786	4.0321	1.7809	1.7813		3.1134	3.7772	2.5358	3.7622	3.7574	4.3250
H10	2.1601	3.7887	2.7725	1.0971	2.7736	3.9266	2.5622	3.7772	3.1134		2.5680	1.7840	1.7772	3.7770	3.1175
H11	2.1601	3.7887	2.7725	2.7736	1.0971	3.9266	2.5622	3.1134	3.7772	2.5680		3.7770	3.1175	1.7840	1.7772
H12	2.1712	2.9601	2.7548	1.0935	3.4788	3.2632	3.1073	3.7574	2.5358	1.7840	3.7770		1.7792	4.3160	3.7672
H13	2.1774	3.0151	3.4813	1.0955	2.7669	2.6064	3.7716	4.3250	3.7622	1.7772	3.1175	1.7792		3.7672	2.5548
H14	2.1712	2.9601	2.7548	3.4788	1.0935	3.2632	3.1073	2.5358	3.7574	3.7770	1.7840	4.3160	3.7672		1.7792
H15	2.1774	3.0151	3.4813	2.7669	1.0955	2.6064	3.7716	3.7622	4.3250	3.1175	1.7772	3.7672	2.5548	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.000	C1	C3	H7	108.985
C1	C3	H8	110.669	C1	C3	H9	110.669
C1	C4	H10	109.385	C1	C4	H12	110.469
C1	C4	H13	110.843	C1	C5	H11	109.385
C1	C5	H14	110.469	C1	C5	H15	110.843
S2	C1	C3	105.368	S2	C1	C4	109.363
S2	C1	C5	109.363	C3	C1	C4	110.723
C3	C1	C5	110.723	C4	C1	C5	111.127
H7	C3	H8	108.773	H7	C3	H9	108.773
H8	C3	H9	108.927	H10	C4	H12	109.056
H10	C4	H13	108.301	H11	C5	H14	109.056
H11	C5	H15	108.301	H12	C4	H13	108.739
H14	C5	H15	108.739

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.438
2	S	0.040
3	C	-0.511
4	C	-0.501
5	C	-0.501
6	H	0.069
7	H	0.202
8	H	0.213
9	H	0.213
10	H	0.198
11	H	0.198
12	H	0.215
13	H	0.194
14	H	0.215
15	H	0.194

	x	y	z	Total
	1.949	-1.052	0.000	2.214
CHELPG
AIM
ESP

	x	y	z
x	9.536	0.258	0.000
y	0.258	7.993	0.000
z	0.000	0.000	6.874

<r²>	167.393
(<r²>)^1/2	12.938

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

using model chemistry: M06-2X/3-21G

States and conformations

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