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	hartrees
Energy at 0K	-617.937608
Energy at 298.15K	-617.947271
Nuclear repulsion energy	236.951992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3021	38.85
2	A	2975	2952	34.58
3	A	1492	1481	4.57
4	A	1405	1394	0.90
5	A	1146	1137	67.98
6	A	773	767	11.87
7	A	523	519	34.91
8	A	353	351	9.63
9	A	3063	3039	0.00
10	A	1447	1436	0.00
11	A	953	946	0.00
12	A	232	230	0.00
13	A	3068	3044	29.00
13	A	3068	3044	28.99
14	A	3037	3014	6.98
14	A	3037	3014	6.99
15	A	2965	2943	12.00
15	A	2965	2943	12.01
16	A	1474	1462	3.84
16	A	1474	1462	3.84
17	A	1463	1451	0.37
17	A	1463	1451	0.37
18	A	1377	1366	6.11
18	A	1377	1366	6.11
19	A	1223	1214	11.18
19	A	1223	1214	11.18
20	A	1024	1016	0.02
20	A	1024	1016	0.02
21	A	902	895	0.01
21	A	902	895	0.01
22	A	395	392	0.61
22	A	395	392	0.61
23	A	289	287	1.05
23	A	289	287	1.05
24	A	276	274	0.11
24	A	276	274	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.384
Cl2	0.000	0.000	1.514
C3	0.000	1.473	-0.827
C4	1.276	-0.737	-0.827
C5	-1.276	-0.737	-0.827
H6	0.000	1.521	-1.930
H7	1.317	-0.761	-1.930
H8	-1.317	-0.761	-1.930
H9	0.893	2.000	-0.460
H10	-0.893	2.000	-0.460
H11	1.286	-1.773	-0.460
H12	2.178	-0.227	-0.460
H13	-2.178	-0.227	-0.460
H14	-1.286	-1.773	-0.460

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8987	1.5385	1.5385	1.5385	2.1688	2.1688	2.1688	2.1914	2.1914	2.1914	2.1914	2.1914	2.1914
Cl2	1.8987		2.7666	2.7666	2.7666	3.7656	3.7656	3.7656	2.9484	2.9484	2.9484	2.9484	2.9484	2.9484
C3	1.5385	2.7666		2.5520	2.5520	1.1040	2.8183	2.8183	1.0996	1.0996	3.5110	2.7876	2.7876	3.5110
C4	1.5385	2.7666	2.5520		2.5520	2.8183	1.1040	2.8183	2.7876	3.5110	1.0996	1.0996	3.5110	2.7876
C5	1.5385	2.7666	2.5520	2.5520		2.8183	2.8183	1.1040	3.5110	2.7876	2.7876	3.5110	1.0996	1.0996
H6	2.1688	3.7656	1.1040	2.8183	2.8183		2.6348	2.6348	1.7857	1.7857	3.8298	3.1565	3.1565	3.8298
H7	2.1688	3.7656	2.8183	1.1040	2.8183	2.6348		2.6348	3.1565	3.8298	1.7857	1.7857	3.8298	3.1565
H8	2.1688	3.7656	2.8183	2.8183	1.1040	2.6348	2.6348		3.8298	3.1565	3.1565	3.8298	1.7857	1.7857
H9	2.1914	2.9484	1.0996	2.7876	3.5110	1.7857	3.1565	3.8298		1.7853	3.7933	2.5712	3.7933	4.3565
H10	2.1914	2.9484	1.0996	3.5110	2.7876	1.7857	3.8298	3.1565	1.7853		4.3565	3.7933	2.5712	3.7933
H11	2.1914	2.9484	3.5110	1.0996	2.7876	3.8298	1.7857	3.1565	3.7933	4.3565		1.7853	3.7933	2.5712
H12	2.1914	2.9484	2.7876	1.0996	3.5110	3.1565	1.7857	3.8298	2.5712	3.7933	1.7853		4.3565	3.7933
H13	2.1914	2.9484	2.7876	3.5110	1.0996	3.1565	3.8298	1.7857	3.7933	2.5712	3.7933	4.3565		1.7853
H14	2.1914	2.9484	3.5110	2.7876	1.0996	3.8298	3.1565	1.7857	4.3565	3.7933	2.5712	3.7933	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.211	C1	C3	H9	111.241
C1	C3	H10	111.241	C1	C4	H7	109.211
C1	C4	H11	111.241	C1	C4	H12	111.241
C1	C5	H8	109.211	C1	C5	H13	111.241
C1	C5	H14	111.241	Cl2	C1	C3	106.730
Cl2	C1	C4	106.730	Cl2	C1	C5	106.730
C3	C1	C4	112.068	C3	C1	C5	112.068
C4	C1	C5	112.068	H6	C3	H9	108.255
H6	C3	H10	108.255	H7	C4	H11	108.255
H7	C4	H12	108.255	H8	C5	H13	108.255
H8	C5	H14	108.255	H9	C3	H10	108.544
H11	C4	H12	108.544	H13	C5	H14	108.544

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

using model chemistry: BLYP/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	-0.046
2	Cl	-0.137
3	C	-0.255
4	C	-0.255
5	C	-0.255
6	H	0.096
7	H	0.096
8	H	0.096
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.110
14	H	0.110

<r²>	164.199
(<r²>)^1/2	12.814

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

using model chemistry: BLYP/6-31G**

States and conformations

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