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	hartrees
Energy at 0K	-616.290256
Energy at 298.15K	-616.300494
Nuclear repulsion energy	241.637352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	2937	56.11
2	A	3169	2880	43.94
3	A	1635	1485	5.53
4	A	1559	1416	1.27
5	A	1283	1166	77.33
6	A	867	788	18.43
7	A	608	553	42.52
8	A	395	359	5.65
9	A	3244	2948	0.00
10	A	1590	1445	0.00
11	A	1054	958	0.00
12	A	248	225	0.00
13	A	3251	2954	38.83
13	A	3251	2954	38.83
14	A	3222	2928	7.41
14	A	3222	2928	7.41
15	A	3158	2869	15.53
15	A	3158	2869	15.53
16	A	1616	1468	7.43
16	A	1616	1468	7.43
17	A	1605	1458	0.02
17	A	1605	1458	0.02
18	A	1532	1392	8.88
18	A	1532	1392	8.88
19	A	1363	1238	4.46
19	A	1363	1238	4.46
20	A	1139	1034	0.00
20	A	1139	1034	0.00
21	A	1006	914	0.11
21	A	1006	914	0.11
22	A	433	393	0.59
22	A	433	393	0.59
23	A	320	291	0.81
23	A	320	291	0.81
24	A	308	279	0.02
24	A	308	279	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.355
Cl2	0.000	0.000	1.473
C3	0.000	1.453	-0.808
C4	1.258	-0.727	-0.808
C5	-1.258	-0.727	-0.808
H6	0.000	1.491	-1.893
H7	1.291	-0.745	-1.893
H8	-1.291	-0.745	-1.893
H9	0.878	1.972	-0.448
H10	-0.878	1.972	-0.448
H11	1.269	-1.746	-0.448
H12	2.147	-0.226	-0.448
H13	-2.147	-0.226	-0.448
H14	-1.269	-1.746	-0.448

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8283	1.5222	1.5222	1.5222	2.1419	2.1419	2.1419	2.1607	2.1607	2.1607	2.1607	2.1607	2.1607
Cl2	1.8283		2.7052	2.7052	2.7052	3.6817	3.6817	3.6817	2.8900	2.8900	2.8900	2.8900	2.8900	2.8900
C3	1.5222	2.7052		2.5169	2.5169	1.0853	2.7705	2.7705	1.0816	1.0816	3.4607	2.7492	2.7492	3.4607
C4	1.5222	2.7052	2.5169		2.5169	2.7705	1.0853	2.7705	2.7492	3.4607	1.0816	1.0816	3.4607	2.7492
C5	1.5222	2.7052	2.5169	2.5169		2.7705	2.7705	1.0853	3.4607	2.7492	2.7492	3.4607	1.0816	1.0816
H6	2.1419	3.6817	1.0853	2.7705	2.7705		2.5818	2.5818	1.7580	1.7580	3.7651	3.1054	3.1054	3.7651
H7	2.1419	3.6817	2.7705	1.0853	2.7705	2.5818		2.5818	3.1054	3.7651	1.7580	1.7580	3.7651	3.1054
H8	2.1419	3.6817	2.7705	2.7705	1.0853	2.5818	2.5818		3.7651	3.1054	3.1054	3.7651	1.7580	1.7580
H9	2.1607	2.8900	1.0816	2.7492	3.4607	1.7580	3.1054	3.7651		1.7556	3.7390	2.5382	3.7390	4.2937
H10	2.1607	2.8900	1.0816	3.4607	2.7492	1.7580	3.7651	3.1054	1.7556		4.2937	3.7390	2.5382	3.7390
H11	2.1607	2.8900	3.4607	1.0816	2.7492	3.7651	1.7580	3.1054	3.7390	4.2937		1.7556	3.7390	2.5382
H12	2.1607	2.8900	2.7492	1.0816	3.4607	3.1054	1.7580	3.7651	2.5382	3.7390	1.7556		4.2937	3.7390
H13	2.1607	2.8900	2.7492	3.4607	1.0816	3.1054	3.7651	1.7580	3.7390	2.5382	3.7390	4.2937		1.7556
H14	2.1607	2.8900	3.4607	2.7492	1.0816	3.7651	3.1054	1.7580	4.2937	3.7390	2.5382	3.7390	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.310	C1	C3	H9	111.031
C1	C3	H10	111.031	C1	C4	H7	109.310
C1	C4	H11	111.031	C1	C4	H12	111.031
C1	C5	H8	109.310	C1	C5	H13	111.031
C1	C5	H14	111.031	Cl2	C1	C3	107.332
Cl2	C1	C4	107.332	Cl2	C1	C5	107.332
C3	C1	C4	111.523	C3	C1	C5	111.523
C4	C1	C5	111.523	H6	C3	H9	108.446
H6	C3	H10	108.446	H7	C4	H11	108.446
H7	C4	H12	108.446	H8	C5	H13	108.446
H8	C5	H14	108.446	H9	C3	H10	108.502
H11	C4	H12	108.502	H13	C5	H14	108.502

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.209
2	Cl	-0.405
3	C	-0.204
4	C	-0.204
5	C	-0.204
6	H	0.141
7	H	0.141
8	H	0.141
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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