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	hartrees
Energy at 0K	-618.017152
Energy at 298.15K	-618.026818
Nuclear repulsion energy	235.650434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3017	55.25
2	A	3047	2929	40.51
3	A	1535	1475	19.18
4	A	1454	1398	4.04
5	A	1195	1149	92.41
6	A	803	772	8.53
7	A	516	496	32.97
8	A	356	342	11.02
9	A	3157	3035	0.00
10	A	1490	1433	0.00
11	A	992	954	0.00
12	A	208	200	0.00
13	A	3165	3042	39.96
13	A	3165	3042	39.98
14	A	3130	3009	9.66
14	A	3130	3009	9.67
15	A	3039	2921	14.37
15	A	3039	2921	14.37
16	A	1515	1457	11.19
16	A	1515	1457	11.19
17	A	1508	1450	0.99
17	A	1508	1450	0.99
18	A	1431	1376	25.64
18	A	1431	1376	25.64
19	A	1290	1240	19.66
19	A	1290	1240	19.66
20	A	1060	1019	0.23
20	A	1060	1019	0.23
21	A	949	912	0.63
21	A	949	912	0.63
22	A	399	384	0.25
22	A	399	384	0.25
23	A	285	274	1.47
23	A	285	274	1.47
24	A	265	254	0.04
24	A	265	254	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.418
Cl2	0.000	0.000	1.537
C3	0.000	1.476	-0.837
C4	1.278	-0.738	-0.837
C5	-1.278	-0.738	-0.837
H6	0.000	1.542	-1.935
H7	1.336	-0.771	-1.935
H8	-1.336	-0.771	-1.935
H9	0.889	1.992	-0.459
H10	-0.889	1.992	-0.459
H11	1.281	-1.766	-0.459
H12	2.170	-0.227	-0.459
H13	-2.170	-0.227	-0.459
H14	-1.281	-1.766	-0.459

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9550	1.5337	1.5337	1.5337	2.1628	2.1628	2.1628	2.1820	2.1820	2.1820	2.1820	2.1820	2.1820
Cl2	1.9550		2.7946	2.7946	2.7946	3.7985	3.7985	3.7985	2.9569	2.9569	2.9569	2.9569	2.9569	2.9569
C3	1.5337	2.7946		2.5558	2.5558	1.1001	2.8350	2.8350	1.0950	1.0950	3.5057	2.7835	2.7835	3.5057
C4	1.5337	2.7946	2.5558		2.5558	2.8350	1.1001	2.8350	2.7835	3.5057	1.0950	1.0950	3.5057	2.7835
C5	1.5337	2.7946	2.5558	2.5558		2.8350	2.8350	1.1001	3.5057	2.7835	2.7835	3.5057	1.0950	1.0950
H6	2.1628	3.7985	1.1001	2.8350	2.8350		2.6711	2.6711	1.7802	1.7802	3.8419	3.1644	3.1644	3.8419
H7	2.1628	3.7985	2.8350	1.1001	2.8350	2.6711		2.6711	3.1644	3.8419	1.7802	1.7802	3.8419	3.1644
H8	2.1628	3.7985	2.8350	2.8350	1.1001	2.6711	2.6711		3.8419	3.1644	3.1644	3.8419	1.7802	1.7802
H9	2.1820	2.9569	1.0950	2.7835	3.5057	1.7802	3.1644	3.8419		1.7771	3.7787	2.5625	3.7787	4.3396
H10	2.1820	2.9569	1.0950	3.5057	2.7835	1.7802	3.8419	3.1644	1.7771		4.3396	3.7787	2.5625	3.7787
H11	2.1820	2.9569	3.5057	1.0950	2.7835	3.8419	1.7802	3.1644	3.7787	4.3396		1.7771	3.7787	2.5625
H12	2.1820	2.9569	2.7835	1.0950	3.5057	3.1644	1.7802	3.8419	2.5625	3.7787	1.7771		4.3396	3.7787
H13	2.1820	2.9569	2.7835	3.5057	1.0950	3.1644	3.8419	1.7802	3.7787	2.5625	3.7787	4.3396		1.7771
H14	2.1820	2.9569	3.5057	2.7835	1.0950	3.8419	3.1644	1.7802	4.3396	3.7787	2.5625	3.7787	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.297	C1	C3	H9	111.110
C1	C3	H10	111.110	C1	C4	H7	109.297
C1	C4	H11	111.110	C1	C4	H12	111.110
C1	C5	H8	109.297	C1	C5	H13	111.110
C1	C5	H14	111.110	Cl2	C1	C3	105.828
Cl2	C1	C4	105.828	Cl2	C1	C5	105.828
C3	C1	C4	112.856	C3	C1	C5	112.856
C4	C1	C5	112.856	H6	C3	H9	108.382
H6	C3	H10	108.382	H7	C4	H11	108.382
H7	C4	H12	108.382	H8	C5	H13	108.382
H8	C5	H14	108.382	H9	C3	H10	108.478
H11	C4	H12	108.478	H13	C5	H14	108.478

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

using model chemistry: B3LYP/SDD

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	0.049
2	Cl	-0.144
3	C	-0.596
4	C	-0.596
5	C	-0.596
6	H	0.186
7	H	0.186
8	H	0.186
9	H	0.221
10	H	0.221
11	H	0.221
12	H	0.221
13	H	0.221
14	H	0.221

<r²>	165.806
(<r²>)^1/2	12.877

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

using model chemistry: B3LYP/SDD

States and conformations

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