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	hartrees
Energy at 0K	-556.631704
Energy at 298.15K	-556.642426
HF Energy	-556.631704
Nuclear repulsion energy	245.191461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3013	21.32
2	A'	3140	2998	22.61
3	A'	3129	2987	35.63
4	A'	3059	2921	18.99
5	A'	3051	2913	30.84
6	A'	2721	2598	6.05
7	A'	1513	1445	6.17
8	A'	1499	1431	8.25
9	A'	1483	1416	0.39
10	A'	1427	1363	0.74
11	A'	1397	1334	9.60
12	A'	1266	1208	0.79
13	A'	1202	1148	44.58
14	A'	1061	1013	1.94
15	A'	948	905	0.56
16	A'	885	845	3.90
17	A'	839	801	1.43
18	A'	600	573	4.50
19	A'	385	368	0.82
20	A'	363	346	0.35
21	A'	290	277	0.38
22	A'	276	263	0.51
23	A"	3154	3011	18.84
24	A"	3149	3006	5.81
25	A"	3125	2983	0.74
26	A"	3047	2909	17.03
27	A"	1501	1433	7.17
28	A"	1479	1412	0.27
29	A"	1471	1405	0.00
30	A"	1398	1335	9.60
31	A"	1252	1196	3.91
32	A"	1050	1002	0.13
33	A"	964	920	0.01
34	A"	941	899	0.29
35	A"	394	376	0.46
36	A"	299	285	3.45
37	A"	274	262	0.13
38	A"	252	240	8.64
39	A"	204	195	6.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.011	0.000
S2	-1.494	0.095	0.000
C3	0.829	1.440	0.000
C4	0.829	-0.732	1.256
C5	0.829	-0.732	-1.256
H6	-1.733	-1.226	0.000
H7	1.923	1.463	0.000
H8	0.478	1.974	-0.886
H9	0.478	1.974	0.886
H10	1.924	-0.757	1.278
H11	1.924	-0.757	-1.278
H12	0.477	-0.228	2.158
H13	0.472	-1.765	1.283
H14	0.477	-0.228	-2.158
H15	0.472	-1.765	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8437	1.5289	1.5266	1.5266	2.4084	2.1580	2.1784	2.1784	2.1628	2.1628	2.1730	2.1763	2.1730	2.1763
S2	1.8437		2.6837	2.7674	2.7674	1.3430	3.6801	2.8644	2.8644	3.7474	3.7474	2.9403	2.9948	2.9403	2.9948
C3	1.5289	2.6837		2.5089	2.5089	3.6972	1.0941	1.0929	1.0929	2.7673	2.7673	2.7499	3.4702	2.7499	3.4702
C4	1.5266	2.7674	2.5089		2.5128	2.8957	2.7555	3.4697	2.7541	1.0958	2.7610	1.0917	1.0933	3.4696	2.7644
C5	1.5266	2.7674	2.5089	2.5128		2.8957	2.7555	2.7541	3.4697	2.7610	1.0958	3.4696	2.7644	1.0917	1.0933
H6	2.4084	1.3430	3.6972	2.8957	2.8957		4.5381	3.9897	3.9897	3.9022	3.9022	3.2460	2.6067	3.2460	2.6067
H7	2.1580	3.6801	1.0941	2.7555	2.7555	4.5381		1.7703	1.7703	2.5614	2.5614	3.0996	3.7644	3.0996	3.7644
H8	2.1784	2.8644	1.0929	3.4697	2.7541	3.9897	1.7703		1.7724	3.7729	3.1153	3.7574	4.3229	2.5431	3.7603
H9	2.1784	2.8644	1.0929	2.7541	3.4697	3.9897	1.7703	1.7724		3.1153	3.7729	2.5431	3.7603	3.7574	4.3229
H10	2.1628	3.7474	2.7673	1.0958	2.7610	3.9022	2.5614	3.7729	3.1153		2.5559	1.7750	1.7682	3.7661	3.1119
H11	2.1628	3.7474	2.7673	2.7610	1.0958	3.9022	2.5614	3.1153	3.7729	2.5559		3.7661	3.1119	1.7750	1.7682
H12	2.1730	2.9403	2.7499	1.0917	3.4696	3.2460	3.0996	3.7574	2.5431	1.7750	3.7661		1.7690	4.3165	3.7688
H13	2.1763	2.9948	3.4702	1.0933	2.7644	2.6067	3.7644	4.3229	3.7603	1.7682	3.1119	1.7690		3.7688	2.5656
H14	2.1730	2.9403	2.7499	3.4696	1.0917	3.2460	3.0996	2.5431	3.7574	3.7661	1.7750	4.3165	3.7688		1.7690
H15	2.1763	2.9948	3.4702	2.7644	1.0933	2.6067	3.7644	3.7603	4.3229	3.1119	1.7682	3.7688	2.5656	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.933	C1	C3	H7	109.602
C1	C3	H8	111.294	C1	C3	H9	111.294
C1	C4	H10	110.037	C1	C4	H12	111.089
C1	C4	H13	111.264	C1	C5	H11	110.037
C1	C5	H14	111.089	C1	C5	H15	111.264
S2	C1	C3	105.069	S2	C1	C4	110.037
S2	C1	C5	110.037	C3	C1	C4	110.391
C3	C1	C5	110.391	C4	C1	C5	110.771
H7	C3	H8	108.089	H7	C3	H9	108.089
H8	C3	H9	108.362	H10	C4	H12	108.473
H10	C4	H13	107.748	H11	C5	H14	108.473
H11	C5	H15	107.748	H12	C4	H13	108.118
H14	C5	H15	108.118

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.132
2	S	-0.290
3	C	-0.458
4	C	-0.445
5	C	-0.445
6	H	0.167
7	H	0.145
8	H	0.158
9	H	0.158
10	H	0.140
11	H	0.140
12	H	0.158
13	H	0.141
14	H	0.158
15	H	0.141

	x	y	z	Total
	1.634	-0.769	0.000	1.806
CHELPG
AIM
ESP

	x	y	z
x	10.225	0.093	0.000
y	0.093	8.820	0.000
z	0.000	0.000	8.429

<r²>	163.897
(<r²>)^1/2	12.802

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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