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	hartrees
Energy at 0K	-618.097909
Energy at 298.15K	-618.107819
Nuclear repulsion energy	241.129491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3001	40.36
2	A	3060	2928	24.89
3	A	1515	1450	7.92
4	A	1430	1368	3.38
5	A	1183	1131	76.06
6	A	830	794	11.50
7	A	581	556	33.53
8	A	373	357	4.61
9	A	3150	3014	0.00
10	A	1468	1404	0.00
11	A	971	929	0.00
12	A	237	227	0.00
13	A	3155	3018	24.68
13	A	3155	3018	24.67
14	A	3130	2995	4.52
14	A	3130	2995	4.51
15	A	3052	2920	12.85
15	A	3052	2920	12.85
16	A	1498	1433	6.75
16	A	1498	1433	6.75
17	A	1484	1420	0.58
17	A	1484	1420	0.58
18	A	1404	1343	18.18
18	A	1404	1343	18.18
19	A	1271	1216	7.32
19	A	1271	1216	7.33
20	A	1053	1007	0.11
20	A	1053	1007	0.11
21	A	940	899	0.29
21	A	940	899	0.29
22	A	404	386	0.51
22	A	404	386	0.51
23	A	301	288	0.77
23	A	301	288	0.77
24	A	287	275	0.02
24	A	287	275	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.363
Cl2	0.000	0.000	1.477
C3	0.000	1.452	-0.809
C4	1.258	-0.726	-0.809
C5	-1.258	-0.726	-0.809
H6	0.000	1.496	-1.902
H7	1.296	-0.748	-1.902
H8	-1.296	-0.748	-1.902
H9	0.885	1.974	-0.443
H10	-0.885	1.974	-0.443
H11	1.267	-1.754	-0.443
H12	2.152	-0.220	-0.443
H13	-2.152	-0.220	-0.443
H14	-1.267	-1.754	-0.443

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8401	1.5191	1.5191	1.5191	2.1462	2.1462	2.1462	2.1649	2.1649	2.1649	2.1649	2.1649	2.1649
Cl2	1.8401		2.7081	2.7081	2.7081	3.6954	3.6954	3.6954	2.8927	2.8927	2.8927	2.8927	2.8927	2.8927
C3	1.5191	2.7081		2.5153	2.5153	1.0941	2.7775	2.7775	1.0907	1.0907	3.4664	2.7500	2.7500	3.4664
C4	1.5191	2.7081	2.5153		2.5153	2.7775	1.0941	2.7775	2.7500	3.4664	1.0907	1.0907	3.4664	2.7500
C5	1.5191	2.7081	2.5153	2.5153		2.7775	2.7775	1.0941	3.4664	2.7500	2.7500	3.4664	1.0907	1.0907
H6	2.1462	3.6954	1.0941	2.7775	2.7775		2.5912	2.5912	1.7720	1.7720	3.7806	3.1153	3.1153	3.7806
H7	2.1462	3.6954	2.7775	1.0941	2.7775	2.5912		2.5912	3.1153	3.7806	1.7720	1.7720	3.7806	3.1153
H8	2.1462	3.6954	2.7775	2.7775	1.0941	2.5912	2.5912		3.7806	3.1153	3.1153	3.7806	1.7720	1.7720
H9	2.1649	2.8927	1.0907	2.7500	3.4664	1.7720	3.1153	3.7806		1.7707	3.7471	2.5336	3.7471	4.3043
H10	2.1649	2.8927	1.0907	3.4664	2.7500	1.7720	3.7806	3.1153	1.7707		4.3043	3.7471	2.5336	3.7471
H11	2.1649	2.8927	3.4664	1.0907	2.7500	3.7806	1.7720	3.1153	3.7471	4.3043		1.7707	3.7471	2.5336
H12	2.1649	2.8927	2.7500	1.0907	3.4664	3.1153	1.7720	3.7806	2.5336	3.7471	1.7707		4.3043	3.7471
H13	2.1649	2.8927	2.7500	3.4664	1.0907	3.1153	3.7806	1.7720	3.7471	2.5336	3.7471	4.3043		1.7707
H14	2.1649	2.8927	3.4664	2.7500	1.0907	3.7806	3.1153	1.7720	4.3043	3.7471	2.5336	3.7471	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.354	C1	C3	H9	111.039
C1	C3	H10	111.039	C1	C4	H7	109.354
C1	C4	H11	111.039	C1	C4	H12	111.039
C1	C5	H8	109.354	C1	C5	H13	111.039
C1	C5	H14	111.039	Cl2	C1	C3	107.060
Cl2	C1	C4	107.060	Cl2	C1	C5	107.060
C3	C1	C4	111.771	C3	C1	C5	111.771
C4	C1	C5	111.771	H6	C3	H9	108.398
H6	C3	H10	108.398	H7	C4	H11	108.398
H7	C4	H12	108.398	H8	C5	H13	108.398
H8	C5	H14	108.398	H9	C3	H10	108.534
H11	C4	H12	108.534	H13	C5	H14	108.534

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

using model chemistry: mPW1PW91/6-311G**

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	-0.406
2	Cl	-0.097
3	C	-0.246
4	C	-0.246
5	C	-0.246
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.144
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144

<r²>	159.417
(<r²>)^1/2	12.626

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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