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	hartrees
Energy at 0K	-553.585983
Energy at 298.15K	-553.596933
HF Energy	-553.585983
Nuclear repulsion energy	244.478577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3031	18.11
2	A'	3143	3018	17.89
3	A'	3131	3007	31.41
4	A'	3064	2943	13.36
5	A'	3056	2935	23.73
6	A'	2722	2614	14.94
7	A'	1571	1509	13.93
8	A'	1557	1496	15.34
9	A'	1542	1481	1.12
10	A'	1472	1414	4.30
11	A'	1443	1386	25.99
12	A'	1282	1231	1.71
13	A'	1238	1189	50.42
14	A'	1093	1050	2.32
15	A'	970	932	3.75
16	A'	912	876	4.04
17	A'	841	807	1.11
18	A'	602	579	4.08
19	A'	394	378	0.91
20	A'	372	357	0.36
21	A'	302	290	0.58
22	A'	285	274	0.64
23	A"	3154	3030	17.73
24	A"	3149	3024	3.82
25	A"	3125	3001	0.42
26	A"	3053	2932	12.47
27	A"	1560	1498	12.89
28	A"	1539	1478	0.76
29	A"	1531	1471	0.02
30	A"	1446	1389	22.46
31	A"	1269	1219	7.31
32	A"	1081	1038	0.01
33	A"	1008	968	0.03
34	A"	961	923	1.34
35	A"	402	386	0.37
36	A"	313	300	6.00
37	A"	288	277	0.18
38	A"	279	268	13.93
39	A"	239	229	4.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.009	0.000
S2	-1.502	0.088	0.000
C3	0.835	1.447	0.000
C4	0.835	-0.729	1.260
C5	0.835	-0.729	-1.260
H6	-1.713	-1.242	0.000
H7	1.932	1.452	0.000
H8	0.482	1.977	-0.892
H9	0.482	1.977	0.892
H10	1.934	-0.738	1.271
H11	1.934	-0.738	-1.271
H12	0.473	-0.221	2.160
H13	0.482	-1.768	1.279
H14	0.473	-0.221	-2.160
H15	0.482	-1.768	-1.279

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8450	1.5373	1.5336	1.5336	2.3956	2.1602	2.1815	2.1815	2.1645	2.1645	2.1742	2.1793	2.1742	2.1793
S2	1.8450		2.7035	2.7784	2.7784	1.3473	3.6951	2.8810	2.8810	3.7552	3.7552	2.9432	3.0029	2.9432	3.0029
C3	1.5373	2.7035		2.5146	2.5146	3.7049	1.0970	1.0961	1.0961	2.7557	2.7557	2.7525	3.4774	2.7525	3.4774
C4	1.5336	2.7784	2.5146		2.5200	2.8887	2.7472	3.4757	2.7542	1.0985	2.7588	1.0950	1.0968	3.4762	2.7654
C5	1.5336	2.7784	2.5146	2.5200		2.8887	2.7472	2.7542	3.4757	2.7588	1.0985	3.4762	2.7654	1.0950	1.0968
H6	2.3956	1.3473	3.7049	2.8887	2.8887		4.5328	3.9975	3.9975	3.8946	3.8946	3.2387	2.5944	3.2387	2.5944
H7	2.1602	3.6951	1.0970	2.7472	2.7472	4.5328		1.7819	1.7819	2.5314	2.5314	3.0967	3.7550	3.0967	3.7550
H8	2.1815	2.8810	1.0961	3.4757	2.7542	3.9975	1.7819		1.7837	3.7624	3.1020	3.7608	4.3284	2.5375	3.7648
H9	2.1815	2.8810	1.0961	2.7542	3.4757	3.9975	1.7819	1.7837		3.1020	3.7624	2.5375	3.7648	3.7608	4.3284
H10	2.1645	3.7552	2.7557	1.0985	2.7588	3.8946	2.5314	3.7624	3.1020		2.5414	1.7860	1.7795	3.7639	3.1090
H11	2.1645	3.7552	2.7557	2.7588	1.0985	3.8946	2.5314	3.1020	3.7624	2.5414		3.7639	3.1090	1.7860	1.7795
H12	2.1742	2.9432	2.7525	1.0950	3.4762	3.2387	3.0967	3.7608	2.5375	1.7860	3.7639		1.7801	4.3194	3.7703
H13	2.1793	3.0029	3.4774	1.0968	2.7654	2.5944	3.7550	4.3284	3.7648	1.7795	3.1090	1.7801		3.7703	2.5573
H14	2.1742	2.9432	2.7525	3.4762	1.0950	3.2387	3.0967	2.5375	3.7608	3.7639	1.7860	4.3194	3.7703		1.7801
H15	2.1793	3.0029	3.4774	2.7654	1.0968	2.5944	3.7550	3.7648	4.3284	3.1090	1.7795	3.7703	2.5573	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.000	C1	C3	H7	109.026
C1	C3	H8	110.752	C1	C3	H9	110.752
C1	C4	H10	109.532	C1	C4	H12	110.496
C1	C4	H13	110.798	C1	C5	H11	109.532
C1	C5	H14	110.496	C1	C5	H15	110.798
S2	C1	C3	105.773	S2	C1	C4	110.300
S2	C1	C5	110.300	C3	C1	C4	109.941
C3	C1	C5	109.941	C4	C1	C5	110.484
H7	C3	H8	108.676	H7	C3	H9	108.676
H8	C3	H9	108.908	H10	C4	H12	109.024
H10	C4	H13	108.315	H11	C5	H14	109.024
H11	C5	H15	108.315	H12	C4	H13	108.625
H14	C5	H15	108.625

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

using model chemistry: PBE1PBE/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	-0.350
2	S	-0.045
3	C	-0.591
4	C	-0.574
5	C	-0.574
6	H	0.131
7	H	0.222
8	H	0.230
9	H	0.230
10	H	0.215
11	H	0.215
12	H	0.232
13	H	0.213
14	H	0.232
15	H	0.213

	x	y	z	Total
	1.677	-0.875	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	9.303	0.159	0.000
y	0.159	8.038	0.000
z	0.000	0.000	7.220

<r²>	164.905
(<r²>)^1/2	12.842

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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