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	hartrees
Energy at 0K	-617.723913
Energy at 298.15K	-617.733828
Nuclear repulsion energy	240.975749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3002	37.89
2	A	3077	2927	23.29
3	A	1541	1465	8.00
4	A	1454	1382	3.81
5	A	1199	1140	71.20
6	A	839	798	11.70
7	A	588	559	32.49
8	A	375	357	4.33
9	A	3172	3017	0.00
10	A	1495	1421	0.00
11	A	982	934	0.00
12	A	244	232	0.00
13	A	3176	3020	23.32
13	A	3176	3020	23.34
14	A	3151	2996	4.62
14	A	3151	2996	4.62
15	A	3070	2920	12.89
15	A	3070	2920	12.89
16	A	1524	1449	6.04
16	A	1524	1449	6.04
17	A	1509	1435	0.70
17	A	1509	1435	0.70
18	A	1427	1357	15.88
18	A	1427	1357	15.87
19	A	1285	1222	7.37
19	A	1285	1222	7.36
20	A	1065	1013	0.02
20	A	1065	1013	0.02
21	A	949	903	0.41
21	A	949	903	0.41
22	A	407	387	0.59
22	A	407	387	0.59
23	A	303	289	0.88
23	A	303	289	0.88
24	A	292	278	0.12
24	A	292	278	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.358
Cl2	0.000	0.000	1.477
C3	0.000	1.452	-0.810
C4	1.258	-0.726	-0.810
C5	-1.258	-0.726	-0.810
H6	0.000	1.492	-1.906
H7	1.292	-0.746	-1.906
H8	-1.292	-0.746	-1.906
H9	0.888	1.977	-0.445
H10	-0.888	1.977	-0.445
H11	1.269	-1.758	-0.445
H12	2.156	-0.220	-0.445
H13	-2.156	-0.220	-0.445
H14	-1.269	-1.758	-0.445

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8355	1.5210	1.5210	1.5210	2.1500	2.1500	2.1500	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694
Cl2	1.8355		2.7090	2.7090	2.7090	3.6976	3.6976	3.6976	2.8975	2.8975	2.8975	2.8975	2.8975	2.8975
C3	1.5210	2.7090		2.5158	2.5158	1.0971	2.7761	2.7761	1.0938	1.0938	3.4708	2.7531	2.7531	3.4708
C4	1.5210	2.7090	2.5158		2.5158	2.7761	1.0971	2.7761	2.7531	3.4708	1.0938	1.0938	3.4708	2.7531
C5	1.5210	2.7090	2.5158	2.5158		2.7761	2.7761	1.0971	3.4708	2.7531	2.7531	3.4708	1.0938	1.0938
H6	2.1500	3.6976	1.0971	2.7761	2.7761		2.5849	2.5849	1.7766	1.7766	3.7822	3.1169	3.1169	3.7822
H7	2.1500	3.6976	2.7761	1.0971	2.7761	2.5849		2.5849	3.1169	3.7822	1.7766	1.7766	3.7822	3.1169
H8	2.1500	3.6976	2.7761	2.7761	1.0971	2.5849	2.5849		3.7822	3.1169	3.1169	3.7822	1.7766	1.7766
H9	2.1694	2.8975	1.0938	2.7531	3.4708	1.7766	3.1169	3.7822		1.7756	3.7545	2.5373	3.7545	4.3129
H10	2.1694	2.8975	1.0938	3.4708	2.7531	1.7766	3.7822	3.1169	1.7756		4.3129	3.7545	2.5373	3.7545
H11	2.1694	2.8975	3.4708	1.0938	2.7531	3.7822	1.7766	3.1169	3.7545	4.3129		1.7756	3.7545	2.5373
H12	2.1694	2.8975	2.7531	1.0938	3.4708	3.1169	1.7766	3.7822	2.5373	3.7545	1.7756		4.3129	3.7545
H13	2.1694	2.8975	2.7531	3.4708	1.0938	3.1169	3.7822	1.7766	3.7545	2.5373	3.7545	4.3129		1.7756
H14	2.1694	2.8975	3.4708	2.7531	1.0938	3.7822	3.1169	1.7766	4.3129	3.7545	2.5373	3.7545	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.345	C1	C3	H9	111.077
C1	C3	H10	111.077	C1	C4	H7	109.345
C1	C4	H11	111.077	C1	C4	H12	111.077
C1	C5	H8	109.345	C1	C5	H13	111.077
C1	C5	H14	111.077	Cl2	C1	C3	107.260
Cl2	C1	C4	107.260	Cl2	C1	C5	107.260
C3	C1	C4	111.589	C3	C1	C5	111.589
C4	C1	C5	111.589	H6	C3	H9	108.372
H6	C3	H10	108.372	H7	C4	H11	108.371
H7	C4	H12	108.372	H8	C5	H13	108.372
H8	C5	H14	108.371	H9	C3	H10	108.518
H11	C4	H12	108.518	H13	C5	H14	108.518

All results from a given calculation for CH₃CCl(CH₃)CH₃ (Propane, 2-chloro-2-methyl-)

using model chemistry: HSEh1PBE/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	-0.108
2	Cl	-0.091
3	C	-0.488
4	C	-0.488
5	C	-0.488
6	H	0.174
7	H	0.174
8	H	0.174
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190
13	H	0.190
14	H	0.190

<r²>	159.228
(<r²>)^1/2	12.619

All results from a given calculation for CH3CCl(CH3)CH3 (Propane, 2-chloro-2-methyl-)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃CCl(CH₃)CH₃ (Propane, 2-chloro-2-methyl-)