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	hartrees
Energy at 0K	-42.917171
Energy at 298.15K	-42.926875
Nuclear repulsion energy	105.736076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3005	55.70
2	A	2994	2918	49.12
3	A	1534	1495	11.03
4	A	1448	1411	2.37
5	A	1184	1154	81.22
6	A	789	769	11.98
7	A	513	500	40.77
8	A	353	344	10.71
9	A	3105	3026	0.00
10	A	1487	1449	0.00
11	A	988	963	0.00
12	A	215	209	0.00
13	A	3112	3033	42.39
13	A	3112	3033	42.45
14	A	3075	2996	10.10
14	A	3075	2996	10.11
15	A	2984	2908	17.03
15	A	2984	2908	17.04
16	A	1513	1474	8.64
16	A	1513	1474	8.64
17	A	1507	1469	0.29
17	A	1507	1469	0.29
18	A	1425	1388	19.22
18	A	1425	1388	19.23
19	A	1278	1245	13.68
19	A	1278	1245	13.68
20	A	1056	1029	0.04
20	A	1056	1029	0.04
21	A	940	916	0.05
21	A	940	916	0.05
22	A	394	384	0.77
22	A	394	384	0.77
23	A	282	275	1.59
23	A	282	275	1.59
24	A	263	257	0.01
24	A	263	257	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.121
Cl2	0.000	0.000	1.844
C3	0.000	1.483	-0.542
C4	1.285	-0.742	-0.542
C5	-1.285	-0.742	-0.542
H6	0.000	1.545	-1.641
H7	1.338	-0.773	-1.641
H8	-1.338	-0.773	-1.641
H9	0.889	2.000	-0.166
H10	-0.889	2.000	-0.166
H11	1.287	-1.770	-0.166
H12	2.177	-0.230	-0.166
H13	-2.177	-0.230	-0.166
H14	-1.287	-1.770	-0.166

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9648	1.5421	1.5421	1.5421	2.1678	2.1678	2.1678	2.1894	2.1894	2.1894	2.1894	2.1894	2.1894
Cl2	1.9648		2.8096	2.8096	2.8096	3.8124	3.8124	3.8124	2.9716	2.9716	2.9716	2.9716	2.9716	2.9716
C3	1.5421	2.8096		2.5694	2.5694	1.1009	2.8441	2.8441	1.0953	1.0953	3.5194	2.7956	2.7956	3.5194
C4	1.5421	2.8096	2.5694		2.5694	2.8441	1.1009	2.8441	2.7956	3.5194	1.0953	1.0953	3.5194	2.7956
C5	1.5421	2.8096	2.5694	2.5694		2.8441	2.8441	1.1009	3.5194	2.7956	2.7956	3.5194	1.0953	1.0953
H6	2.1678	3.8124	1.1009	2.8441	2.8441		2.6764	2.6764	1.7818	1.7818	3.8506	3.1727	3.1727	3.8506
H7	2.1678	3.8124	2.8441	1.1009	2.8441	2.6764		2.6764	3.1727	3.8506	1.7818	1.7818	3.8506	3.1727
H8	2.1678	3.8124	2.8441	2.8441	1.1009	2.6764	2.6764		3.8506	3.1727	3.1727	3.8506	1.7818	1.7818
H9	2.1894	2.9716	1.0953	2.7956	3.5194	1.7818	3.1727	3.8506		1.7789	3.7913	2.5747	3.7913	4.3537
H10	2.1894	2.9716	1.0953	3.5194	2.7956	1.7818	3.8506	3.1727	1.7789		4.3537	3.7913	2.5747	3.7913
H11	2.1894	2.9716	3.5194	1.0953	2.7956	3.8506	1.7818	3.1727	3.7913	4.3537		1.7789	3.7913	2.5747
H12	2.1894	2.9716	2.7956	1.0953	3.5194	3.1727	1.7818	3.8506	2.5747	3.7913	1.7789		4.3537	3.7913
H13	2.1894	2.9716	2.7956	3.5194	1.0953	3.1727	3.8506	1.7818	3.7913	2.5747	3.7913	4.3537		1.7789
H14	2.1894	2.9716	3.5194	2.7956	1.0953	3.8506	3.1727	1.7818	4.3537	3.7913	2.5747	3.7913	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.069	C1	C3	H9	111.093
C1	C3	H10	111.093	C1	C4	H7	109.069
C1	C4	H11	111.093	C1	C4	H12	111.093
C1	C5	H8	109.069	C1	C5	H13	111.093
C1	C5	H14	111.093	Cl2	C1	C3	105.852
Cl2	C1	C4	105.852	Cl2	C1	C5	105.852
C3	C1	C4	112.835	C3	C1	C5	112.835
C4	C1	C5	112.835	H6	C3	H9	108.452
H6	C3	H10	108.452	H7	C4	H11	108.452
H7	C4	H12	108.452	H8	C5	H13	108.452
H8	C5	H14	108.452	H9	C3	H10	108.607
H11	C4	H12	108.607	H13	C5	H14	108.607

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

using model chemistry: B3LYP/CEP-121G

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	-0.042
2	Cl	-0.095
3	C	-0.441
4	C	-0.441
5	C	-0.441
6	H	0.147
7	H	0.147
8	H	0.147
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170
13	H	0.170
14	H	0.170

<r²>	123.089
(<r²>)^1/2	11.095

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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