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	hartrees
Energy at 0K	-556.513296
Energy at 298.15K
HF Energy	-556.513296
Nuclear repulsion energy	244.915113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	2999	19.30
2	A'	3149	2982	21.12
3	A'	3140	2973	35.74
4	A'	3073	2911	18.39
5	A'	3066	2904	28.53
6	A'	2747	2601	20.67
7	A'	1542	1460	7.51
8	A'	1529	1448	9.26
9	A'	1513	1433	0.40
10	A'	1454	1377	1.07
11	A'	1425	1350	10.93
12	A'	1285	1217	0.07
13	A'	1219	1154	42.09
14	A'	1071	1014	2.35
15	A'	959	909	0.69
16	A'	881	835	5.84
17	A'	854	808	1.85
18	A'	610	578	5.93
19	A'	394	373	1.24
20	A'	373	353	0.18
21	A'	297	282	0.61
22	A'	280	265	0.66
23	A"	3166	2998	20.73
24	A"	3163	2995	3.13
25	A"	3135	2969	0.53
26	A"	3062	2900	13.86
27	A"	1531	1450	7.50
28	A"	1508	1428	0.53
29	A"	1503	1424	0.01
30	A"	1426	1351	9.86
31	A"	1271	1204	2.51
32	A"	1061	1005	0.18
33	A"	975	923	0.00
34	A"	954	903	0.37
35	A"	402	381	0.30
36	A"	302	286	0.55
37	A"	282	267	0.00
38	A"	225	213	0.16
39	A"	265i	251i	21.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	-0.008	0.000
S2	-1.500	0.091	0.000
C3	0.832	1.442	0.000
C4	0.832	-0.729	1.256
C5	0.832	-0.729	-1.256
H6	-1.714	-1.238	0.000
H7	1.928	1.457	0.000
H8	0.482	1.976	-0.889
H9	0.482	1.976	0.889
H10	1.929	-0.754	1.268
H11	1.929	-0.754	-1.268
H12	0.484	-0.221	2.159
H13	0.472	-1.763	1.282
H14	0.484	-0.221	-2.159
H15	0.472	-1.763	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8465	1.5299	1.5281	1.5281	2.3977	2.1573	2.1786	2.1786	2.1623	2.1623	2.1739	2.1773	2.1739	2.1773
S2	1.8465		2.6949	2.7724	2.7724	1.3457	3.6896	2.8762	2.8762	3.7517	3.7517	2.9483	2.9945	2.9483	2.9945
C3	1.5299	2.6949		2.5084	2.5084	3.6964	1.0956	1.0944	1.0944	2.7631	2.7631	2.7474	3.4709	2.7474	3.4709
C4	1.5281	2.7724	2.5084		2.5114	2.8841	2.7494	3.4702	2.7529	1.0969	2.7520	1.0933	1.0951	3.4697	2.7639
C5	1.5281	2.7724	2.5084	2.5114		2.8841	2.7494	2.7529	3.4702	2.7520	1.0969	3.4697	2.7639	1.0933	1.0951
H6	2.3977	1.3457	3.6964	2.8841	2.8841		4.5304	3.9929	3.9929	3.8874	3.8874	3.2443	2.5879	3.2443	2.5879
H7	2.1573	3.6896	1.0956	2.7494	2.7494	4.5304		1.7743	1.7743	2.5495	2.5495	3.0923	3.7598	3.0923	3.7598
H8	2.1786	2.8762	1.0944	3.4702	2.7529	3.9929	1.7743		1.7774	3.7684	3.1133	3.7572	4.3240	2.5382	3.7602
H9	2.1786	2.8762	1.0944	2.7529	3.4702	3.9929	1.7743	1.7774		3.1133	3.7684	2.5382	3.7602	3.7572	4.3240
H10	2.1623	3.7517	2.7631	1.0969	2.7520	3.8874	2.5495	3.7684	3.1133		2.5365	1.7789	1.7724	3.7572	3.1057
H11	2.1623	3.7517	2.7631	2.7520	1.0969	3.8874	2.5495	3.1133	3.7684	2.5365		3.7572	3.1057	1.7789	1.7724
H12	2.1739	2.9483	2.7474	1.0933	3.4697	3.2443	3.0923	3.7572	2.5382	1.7789	3.7572		1.7739	4.3178	3.7708
H13	2.1773	2.9945	3.4709	1.0951	2.7639	2.5879	3.7598	4.3240	3.7602	1.7724	3.1057	1.7739		3.7708	2.5642
H14	2.1739	2.9483	2.7474	3.4697	1.0933	3.2443	3.0923	2.5382	3.7572	3.7572	1.7789	4.3178	3.7708		1.7739
H15	2.1773	2.9945	3.4709	2.7639	1.0951	2.5879	3.7598	3.7602	4.3240	3.1057	1.7724	3.7708	2.5642	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.103	C1	C3	H7	109.393
C1	C3	H8	111.153	C1	C3	H9	111.153
C1	C4	H10	109.827	C1	C4	H12	110.958
C1	C4	H13	111.124	C1	C5	H11	109.827
C1	C5	H14	110.958	C1	C5	H15	111.124
S2	C1	C3	105.523	S2	C1	C4	110.121
S2	C1	C5	110.121	C3	C1	C4	110.225
C3	C1	C5	110.225	C4	C1	C5	110.514
H7	C3	H8	108.228	H7	C3	H9	108.228
H8	C3	H9	108.592	H10	C4	H12	108.626
H10	C4	H13	107.906	H11	C5	H14	108.626
H11	C5	H15	107.906	H12	C4	H13	108.307
H14	C5	H15	108.307

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

using model chemistry: M06-2X/6-31G*

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	-0.139
2	S	-0.076
3	C	-0.474
4	C	-0.450
5	C	-0.450
6	H	0.091
7	H	0.164
8	H	0.176
9	H	0.176
10	H	0.158
11	H	0.158
12	H	0.177
13	H	0.157
14	H	0.177
15	H	0.157

	x	y	z	Total
	1.604	-0.837	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	9.958	0.126	0.000
y	0.126	8.455	0.000
z	0.000	0.000	7.813

<r²>	164.577
(<r²>)^1/2	12.829

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

using model chemistry: M06-2X/6-31G*

States and conformations

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