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	hartrees
Energy at 0K	-556.643017
Energy at 298.15K	-556.653723
HF Energy	-556.643017
Nuclear repulsion energy	243.248432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3010	27.45
2	A'	3116	2992	29.82
3	A'	3105	2982	43.55
4	A'	3051	2930	24.84
5	A'	3040	2920	35.06
6	A'	2675	2569	26.29
7	A'	1543	1482	6.41
8	A'	1530	1469	7.59
9	A'	1516	1456	0.50
10	A'	1458	1400	0.36
11	A'	1428	1372	7.41
12	A'	1268	1218	1.08
13	A'	1209	1161	46.51
14	A'	1072	1029	1.83
15	A'	949	911	1.02
16	A'	882	847	4.27
17	A'	822	789	2.20
18	A'	578	556	6.71
19	A'	392	376	1.01
20	A'	365	350	0.62
21	A'	295	283	0.36
22	A'	280	269	0.71
23	A"	3133	3009	29.22
24	A"	3127	3003	6.27
25	A"	3099	2976	1.19
26	A"	3036	2915	16.82
27	A"	1532	1471	6.65
28	A"	1513	1453	0.46
29	A"	1506	1446	0.00
30	A"	1429	1372	6.00
31	A"	1255	1205	4.85
32	A"	1060	1018	0.03
33	A"	981	942	0.01
34	A"	941	904	0.29
35	A"	400	384	0.43
36	A"	299	287	2.90
37	A"	279	268	0.04
38	A"	250	240	7.02
39	A"	205	197	11.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.010	0.000
S2	-1.514	0.094	0.000
C3	0.839	1.449	0.000
C4	0.839	-0.735	1.263
C5	0.839	-0.735	-1.263
H6	-1.747	-1.237	0.000
H7	1.936	1.472	0.000
H8	0.490	1.986	-0.888
H9	0.490	1.986	0.888
H10	1.937	-0.762	1.284
H11	1.937	-0.762	-1.284
H12	0.490	-0.230	2.169
H13	0.481	-1.771	1.291
H14	0.490	-0.230	-2.169
H15	0.481	-1.771	-1.291

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8729	1.5367	1.5351	1.5351	2.4342	2.1665	2.1883	2.1883	2.1716	2.1716	2.1838	2.1872	2.1838	2.1872
S2	1.8729		2.7156	2.7974	2.7974	1.3517	3.7153	2.8950	2.8950	3.7810	3.7810	2.9707	3.0213	2.9707	3.0213
C3	1.5367	2.7156		2.5231	2.5231	3.7284	1.0969	1.0953	1.0953	2.7823	2.7823	2.7644	3.4871	2.7644	3.4871
C4	1.5351	2.7974	2.5231		2.5266	2.9215	2.7696	3.4864	2.7689	1.0984	2.7736	1.0941	1.0960	3.4864	2.7796
C5	1.5351	2.7974	2.5231	2.5266		2.9215	2.7696	2.7689	3.4864	2.7736	1.0984	3.4864	2.7796	1.0941	1.0960
H6	2.4342	1.3517	3.7284	2.9215	2.9215		4.5718	4.0218	4.0218	3.9299	3.9299	3.2740	2.6295	3.2740	2.6295
H7	2.1665	3.7153	1.0969	2.7696	2.7696	4.5718		1.7734	1.7734	2.5768	2.5768	3.1129	3.7815	3.1129	3.7815
H8	2.1883	2.8950	1.0953	3.4864	2.7689	4.0218	1.7734		1.7763	3.7900	3.1311	3.7751	4.3428	2.5589	3.7779
H9	2.1883	2.8950	1.0953	2.7689	3.4864	4.0218	1.7734	1.7763		3.1311	3.7900	2.5589	3.7779	3.7751	4.3428
H10	2.1716	3.7810	2.7823	1.0984	2.7736	3.9299	2.5768	3.7900	3.1311		2.5673	1.7780	1.7713	3.7810	3.1254
H11	2.1716	3.7810	2.7823	2.7736	1.0984	3.9299	2.5768	3.1311	3.7900	2.5673		3.7810	3.1254	1.7780	1.7713
H12	2.1838	2.9707	2.7644	1.0941	3.4864	3.2740	3.1129	3.7751	2.5589	1.7780	3.7810		1.7731	4.3370	3.7874
H13	2.1872	3.0213	3.4871	1.0960	2.7796	2.6295	3.7815	4.3428	3.7779	1.7713	3.1254	1.7731		3.7874	2.5826
H14	2.1838	2.9707	2.7644	3.4864	1.0941	3.2740	3.1129	2.5589	3.7751	3.7810	1.7780	4.3370	3.7874		1.7731
H15	2.1872	3.0213	3.4871	2.7796	1.0960	2.6295	3.7815	3.7779	4.3428	3.1254	1.7713	3.7874	2.5826	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.696	C1	C3	H7	109.573
C1	C3	H8	111.391	C1	C3	H9	111.391
C1	C4	H10	109.993	C1	C4	H12	111.212
C1	C4	H13	111.373	C1	C5	H11	109.993
C1	C5	H14	111.212	C1	C5	H15	111.373
S2	C1	C3	105.161	S2	C1	C4	109.941
S2	C1	C5	109.941	C3	C1	C4	110.446
C3	C1	C5	110.446	C4	C1	C5	110.764
H7	C3	H8	107.998	H7	C3	H9	107.998
H8	C3	H9	108.368	H10	C4	H12	108.378
H10	C4	H13	107.650	H11	C5	H14	108.378
H11	C5	H15	107.650	H12	C4	H13	108.111
H14	C5	H15	108.111

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

using model chemistry: B3LYP/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	-0.063
2	S	-0.095
3	C	-0.447
4	C	-0.425
5	C	-0.425
6	H	0.084
7	H	0.150
8	H	0.161
9	H	0.161
10	H	0.144
11	H	0.144
12	H	0.162
13	H	0.144
14	H	0.162
15	H	0.144

	x	y	z	Total
	1.641	-0.831	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	9.991	0.128	0.000
y	0.128	8.484	0.000
z	0.000	0.000	7.829

<r²>	166.594
(<r²>)^1/2	12.907

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

using model chemistry: B3LYP/6-31G*

States and conformations

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