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	hartrees
Energy at 0K	-618.059598
Energy at 298.15K	-618.069429
Nuclear repulsion energy	239.265055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	2994	40.30
2	A	3056	2928	30.44
3	A	1544	1479	6.31
4	A	1457	1396	1.88
5	A	1193	1143	69.75
6	A	812	778	12.81
7	A	557	534	36.58
8	A	368	352	6.17
9	A	3142	3010	0.00
10	A	1500	1437	0.00
11	A	987	946	0.00
12	A	237	227	0.00
13	A	3146	3014	27.74
13	A	3146	3014	27.74
14	A	3119	2988	6.24
14	A	3119	2988	6.24
15	A	3047	2919	12.21
15	A	3047	2919	12.21
16	A	1525	1461	5.23
16	A	1525	1461	5.23
17	A	1515	1451	0.54
17	A	1515	1451	0.54
18	A	1431	1371	9.10
18	A	1431	1371	9.10
19	A	1273	1220	8.83
19	A	1273	1220	8.82
20	A	1063	1018	0.00
20	A	1063	1018	0.00
21	A	941	902	0.13
21	A	941	902	0.13
22	A	406	389	0.62
22	A	406	389	0.62
23	A	297	284	1.04
23	A	297	284	1.04
24	A	286	274	0.01
24	A	286	274	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.370
Cl2	0.000	0.000	1.494
C3	0.000	1.462	-0.818
C4	1.266	-0.731	-0.818
C5	-1.266	-0.731	-0.818
H6	0.000	1.505	-1.914
H7	1.303	-0.753	-1.914
H8	-1.303	-0.753	-1.914
H9	0.888	1.986	-0.453
H10	-0.888	1.986	-0.453
H11	1.276	-1.762	-0.453
H12	2.164	-0.224	-0.453
H13	-2.164	-0.224	-0.453
H14	-1.276	-1.762	-0.453

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8641	1.5285	1.5285	1.5285	2.1564	2.1564	2.1564	2.1772	2.1772	2.1772	2.1772	2.1772	2.1772
Cl2	1.8641		2.7348	2.7348	2.7348	3.7258	3.7258	3.7258	2.9194	2.9194	2.9194	2.9194	2.9194	2.9194
C3	1.5285	2.7348		2.5314	2.5314	1.0977	2.7936	2.7936	1.0939	1.0939	3.4861	2.7674	2.7674	3.4861
C4	1.5285	2.7348	2.5314		2.5314	2.7936	1.0977	2.7936	2.7674	3.4861	1.0939	1.0939	3.4861	2.7674
C5	1.5285	2.7348	2.5314	2.5314		2.7936	2.7936	1.0977	3.4861	2.7674	2.7674	3.4861	1.0939	1.0939
H6	2.1564	3.7258	1.0977	2.7936	2.7936		2.6069	2.6069	1.7766	1.7766	3.7999	3.1322	3.1322	3.7999
H7	2.1564	3.7258	2.7936	1.0977	2.7936	2.6069		2.6069	3.1322	3.7999	1.7766	1.7766	3.7999	3.1322
H8	2.1564	3.7258	2.7936	2.7936	1.0977	2.6069	2.6069		3.7999	3.1322	3.1322	3.7999	1.7766	1.7766
H9	2.1772	2.9194	1.0939	2.7674	3.4861	1.7766	3.1322	3.7999		1.7756	3.7683	2.5526	3.7683	4.3281
H10	2.1772	2.9194	1.0939	3.4861	2.7674	1.7766	3.7999	3.1322	1.7756		4.3281	3.7683	2.5526	3.7683
H11	2.1772	2.9194	3.4861	1.0939	2.7674	3.7999	1.7766	3.1322	3.7683	4.3281		1.7756	3.7683	2.5526
H12	2.1772	2.9194	2.7674	1.0939	3.4861	3.1322	1.7766	3.7999	2.5526	3.7683	1.7756		4.3281	3.7683
H13	2.1772	2.9194	2.7674	3.4861	1.0939	3.1322	3.7999	1.7766	3.7683	2.5526	3.7683	4.3281		1.7756
H14	2.1772	2.9194	3.4861	2.7674	1.0939	3.7999	3.1322	1.7766	4.3281	3.7683	2.5526	3.7683	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.299	C1	C3	H9	111.165
C1	C3	H10	111.165	C1	C4	H7	109.299
C1	C4	H11	111.165	C1	C4	H12	111.165
C1	C5	H8	109.299	C1	C5	H13	111.165
C1	C5	H14	111.165	Cl2	C1	C3	107.022
Cl2	C1	C4	107.022	Cl2	C1	C5	107.022
C3	C1	C4	111.806	C3	C1	C5	111.806
C4	C1	C5	111.806	H6	C3	H9	108.315
H6	C3	H10	108.315	H7	C4	H11	108.315
H7	C4	H12	108.315	H8	C5	H13	108.315
H8	C5	H14	108.315	H9	C3	H10	108.495
H11	C4	H12	108.495	H13	C5	H14	108.495

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

using model chemistry: B3LYPultrafine/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	-0.038
2	Cl	-0.123
3	C	-0.425
4	C	-0.425
5	C	-0.425
6	H	0.149
7	H	0.149
8	H	0.149
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165
13	H	0.165
14	H	0.165

<r²>	161.400
(<r²>)^1/2	12.704

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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