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	hartrees
Energy at 0K	-617.945976
Energy at 298.15K	-617.955636
Nuclear repulsion energy	236.771809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3020	40.28
2	A	2968	2953	41.23
3	A	1484	1476	8.39
4	A	1398	1391	1.50
5	A	1140	1134	69.26
6	A	769	765	13.26
7	A	520	518	38.29
8	A	353	351	9.65
9	A	3054	3038	0.00
10	A	1438	1430	0.00
11	A	951	946	0.00
12	A	230	229	0.00
13	A	3058	3042	29.76
13	A	3058	3042	29.77
14	A	3029	3013	7.58
14	A	3029	3013	7.59
15	A	2959	2943	16.85
15	A	2959	2943	16.86
16	A	1465	1457	7.52
16	A	1465	1457	7.52
17	A	1454	1446	0.13
17	A	1454	1446	0.13
18	A	1370	1362	10.68
18	A	1370	1362	10.68
19	A	1216	1210	10.13
19	A	1216	1210	10.13
20	A	1020	1015	0.02
20	A	1020	1015	0.02
21	A	900	895	0.02
21	A	900	895	0.02
22	A	396	394	0.67
22	A	396	394	0.67
23	A	289	288	0.85
23	A	289	288	0.85
24	A	276	274	0.08
24	A	276	274	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.385
Cl2	0.000	0.000	1.516
C3	0.000	1.475	-0.828
C4	1.277	-0.737	-0.828
C5	-1.277	-0.737	-0.828
H6	0.000	1.522	-1.931
H7	1.318	-0.761	-1.931
H8	-1.318	-0.761	-1.931
H9	0.893	2.001	-0.460
H10	-0.893	2.001	-0.460
H11	1.287	-1.774	-0.460
H12	2.180	-0.227	-0.460
H13	-2.180	-0.227	-0.460
H14	-1.287	-1.774	-0.460

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9007	1.5397	1.5397	1.5397	2.1695	2.1695	2.1695	2.1929	2.1929	2.1929	2.1929	2.1929	2.1929
Cl2	1.9007		2.7688	2.7688	2.7688	3.7679	3.7679	3.7679	2.9504	2.9504	2.9504	2.9504	2.9504	2.9504
C3	1.5397	2.7688		2.5542	2.5542	1.1046	2.8200	2.8200	1.1003	1.1003	3.5137	2.7899	2.7899	3.5137
C4	1.5397	2.7688	2.5542		2.5542	2.8200	1.1046	2.8200	2.7899	3.5137	1.1003	1.1003	3.5137	2.7899
C5	1.5397	2.7688	2.5542	2.5542		2.8200	2.8200	1.1046	3.5137	2.7899	2.7899	3.5137	1.1003	1.1003
H6	2.1695	3.7679	1.1046	2.8200	2.8200		2.6357	2.6357	1.7871	1.7871	3.8320	3.1585	3.1585	3.8320
H7	2.1695	3.7679	2.8200	1.1046	2.8200	2.6357		2.6357	3.1585	3.8320	1.7871	1.7871	3.8320	3.1585
H8	2.1695	3.7679	2.8200	2.8200	1.1046	2.6357	2.6357		3.8320	3.1585	3.1585	3.8320	1.7871	1.7871
H9	2.1929	2.9504	1.1003	2.7899	3.5137	1.7871	3.1585	3.8320		1.7864	3.7960	2.5732	3.7960	4.3596
H10	2.1929	2.9504	1.1003	3.5137	2.7899	1.7871	3.8320	3.1585	1.7864		4.3596	3.7960	2.5732	3.7960
H11	2.1929	2.9504	3.5137	1.1003	2.7899	3.8320	1.7871	3.1585	3.7960	4.3596		1.7864	3.7960	2.5732
H12	2.1929	2.9504	2.7899	1.1003	3.5137	3.1585	1.7871	3.8320	2.5732	3.7960	1.7864		4.3596	3.7960
H13	2.1929	2.9504	2.7899	3.5137	1.1003	3.1585	3.8320	1.7871	3.7960	2.5732	3.7960	4.3596		1.7864
H14	2.1929	2.9504	3.5137	2.7899	1.1003	3.8320	3.1585	1.7871	4.3596	3.7960	2.5732	3.7960	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.150	C1	C3	H9	111.238
C1	C3	H10	111.238	C1	C4	H7	109.150
C1	C4	H11	111.238	C1	C4	H12	111.238
C1	C5	H8	109.150	C1	C5	H13	111.238
C1	C5	H14	111.238	Cl2	C1	C3	106.709
Cl2	C1	C4	106.709	Cl2	C1	C5	106.709
C3	C1	C4	112.087	C3	C1	C5	112.087
C4	C1	C5	112.087	H6	C3	H9	108.293
H6	C3	H10	108.293	H7	C4	H11	108.293
H7	C4	H12	108.293	H8	C5	H13	108.293
H8	C5	H14	108.293	H9	C3	H10	108.539
H11	C4	H12	108.538	H13	C5	H14	108.538

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

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

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	0.175
2	Cl	-0.127
3	C	-0.490
4	C	-0.490
5	C	-0.490
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162

<r²>	165.186
(<r²>)^1/2	12.852

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

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

States and conformations

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