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	hartrees
Energy at 0K	-556.285882
Energy at 298.15K	-556.296675
HF Energy	-556.285882
Nuclear repulsion energy	244.882068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3009	22.46
2	A'	3150	2993	22.47
3	A'	3138	2982	40.74
4	A'	3072	2919	19.25
5	A'	3063	2910	31.72
6	A'	2726	2590	21.59
7	A'	1540	1463	8.75
8	A'	1526	1450	9.80
9	A'	1510	1435	0.63
10	A'	1452	1380	1.57
11	A'	1423	1353	13.12
12	A'	1282	1218	0.43
13	A'	1216	1156	46.11
14	A'	1072	1019	2.45
15	A'	959	911	0.95
16	A'	895	850	5.17
17	A'	848	806	1.34
18	A'	604	574	5.24
19	A'	390	370	1.13
20	A'	368	349	0.38
21	A'	298	283	0.26
22	A'	282	268	0.89
23	A"	3165	3007	21.59
24	A"	3160	3003	5.66
25	A"	3133	2978	0.64
26	A"	3059	2907	16.74
27	A"	1528	1452	8.29
28	A"	1507	1432	0.54
29	A"	1499	1425	0.01
30	A"	1424	1353	12.02
31	A"	1268	1205	4.02
32	A"	1062	1009	0.14
33	A"	976	928	0.02
34	A"	952	905	0.62
35	A"	398	379	0.59
36	A"	304	289	4.82
37	A"	284	270	0.00
38	A"	262	249	10.24
39	A"	219	208	8.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.010	0.000
S2	-1.498	0.095	0.000
C3	0.831	1.440	0.000
C4	0.831	-0.731	1.256
C5	0.831	-0.731	-1.256
H6	-1.729	-1.233	0.000
H7	1.927	1.461	0.000
H8	0.481	1.976	-0.888
H9	0.481	1.976	0.888
H10	1.929	-0.755	1.276
H11	1.929	-0.755	-1.276
H12	0.478	-0.226	2.160
H13	0.475	-1.767	1.283
H14	0.478	-0.226	-2.160
H15	0.475	-1.767	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8484	1.5285	1.5268	1.5268	2.4095	2.1586	2.1801	2.1801	2.1639	2.1639	2.1750	2.1790	2.1750	2.1790
S2	1.8484		2.6896	2.7719	2.7719	1.3477	3.6877	2.8715	2.8715	3.7538	3.7538	2.9455	3.0004	2.9455	3.0004
C3	1.5285	2.6896		2.5081	2.5081	3.7009	1.0965	1.0952	1.0952	2.7657	2.7657	2.7506	3.4722	2.7506	3.4722
C4	1.5268	2.7719	2.5081		2.5121	2.8951	2.7538	3.4713	2.7544	1.0980	2.7600	1.0941	1.0959	3.4714	2.7651
C5	1.5268	2.7719	2.5081	2.5121		2.8951	2.7538	2.7544	3.4713	2.7600	1.0980	3.4714	2.7651	1.0941	1.0959
H6	2.4095	1.3477	3.7009	2.8951	2.8951		4.5412	3.9964	3.9964	3.9028	3.9028	3.2484	2.6048	3.2484	2.6048
H7	2.1586	3.6877	1.0965	2.7538	2.7538	4.5412		1.7739	1.7739	2.5567	2.5567	3.1002	3.7649	3.1002	3.7649
H8	2.1801	2.8715	1.0952	3.4713	2.7544	3.9964	1.7739		1.7767	3.7734	3.1150	3.7608	4.3273	2.5431	3.7639
H9	2.1801	2.8715	1.0952	2.7544	3.4713	3.9964	1.7739	1.7767		3.1150	3.7734	2.5431	3.7639	3.7608	4.3273
H10	2.1639	3.7538	2.7657	1.0980	2.7600	3.9028	2.5567	3.7734	3.1150		2.5524	1.7787	1.7716	3.7672	3.1123
H11	2.1639	3.7538	2.7657	2.7600	1.0980	3.9028	2.5567	3.1150	3.7734	2.5524		3.7672	3.1123	1.7787	1.7716
H12	2.1750	2.9455	2.7506	1.0941	3.4714	3.2484	3.1002	3.7608	2.5431	1.7787	3.7672		1.7735	4.3205	3.7721
H13	2.1790	3.0004	3.4722	1.0959	2.7651	2.6048	3.7649	4.3273	3.7639	1.7716	3.1123	1.7735		3.7721	2.5654
H14	2.1750	2.9455	2.7506	3.4714	1.0941	3.2484	3.1002	2.5431	3.7608	3.7672	1.7787	4.3205	3.7721		1.7735
H15	2.1790	3.0004	3.4722	2.7651	1.0959	2.6048	3.7649	3.7639	4.3273	3.1123	1.7716	3.7721	2.5654	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.602	C1	C3	H7	109.538
C1	C3	H8	111.311	C1	C3	H9	111.311
C1	C4	H10	109.988	C1	C4	H12	111.094
C1	C4	H13	111.306	C1	C5	H11	109.988
C1	C5	H14	111.094	C1	C5	H15	111.306
S2	C1	C3	105.192	S2	C1	C4	110.058
S2	C1	C5	110.058	C3	C1	C4	110.346
C3	C1	C5	110.346	C4	C1	C5	110.707
H7	C3	H8	108.076	H7	C3	H9	108.076
H8	C3	H9	108.417	H10	C4	H12	108.476
H10	C4	H13	107.710	H11	C5	H14	108.476
H11	C5	H15	107.710	H12	C4	H13	108.154
H14	C5	H15	108.154

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

using model chemistry: PBE1PBE/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	-0.145
2	S	-0.084
3	C	-0.516
4	C	-0.492
5	C	-0.492
6	H	0.102
7	H	0.179
8	H	0.190
9	H	0.190
10	H	0.172
11	H	0.172
12	H	0.191
13	H	0.171
14	H	0.191
15	H	0.171

	x	y	z	Total
	1.652	-0.875	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	9.856	0.123	0.000
y	0.123	8.455	0.000
z	0.000	0.000	7.815

<r²>	164.409
(<r²>)^1/2	12.822

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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