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	hartrees
Energy at 0K	-614.981819
Energy at 298.15K	-614.991790
Nuclear repulsion energy	238.482025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3012	19.91
2	A	3078	2938	19.43
3	A	1577	1506	13.15
4	A	1482	1415	5.21
5	A	1223	1168	93.05
6	A	828	791	12.89
7	A	563	538	35.04
8	A	368	351	6.14
9	A	3173	3029	0.00
10	A	1530	1461	0.00
11	A	1023	976	0.00
12	A	255	243	0.00
13	A	3178	3034	15.36
13	A	3178	3034	15.36
14	A	3149	3006	4.07
14	A	3149	3006	4.07
15	A	3071	2931	6.79
15	A	3071	2931	6.79
16	A	1560	1489	9.77
16	A	1560	1489	9.78
17	A	1546	1476	1.44
17	A	1546	1476	1.44
18	A	1457	1391	27.55
18	A	1457	1391	27.56
19	A	1302	1243	16.84
19	A	1302	1243	16.84
20	A	1087	1038	0.01
20	A	1087	1038	0.01
21	A	966	922	0.71
21	A	966	922	0.71
22	A	404	386	0.35
22	A	404	386	0.35
23	A	301	288	1.33
23	A	301	288	1.33
24	A	293	280	0.15
24	A	293	280	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.402
Cl2	0.000	0.000	1.510
C3	0.000	1.460	-0.824
C4	1.265	-0.730	-0.824
C5	-1.265	-0.730	-0.824
H6	0.000	1.514	-1.920
H7	1.311	-0.757	-1.920
H8	-1.311	-0.757	-1.920
H9	0.889	1.970	-0.445
H10	-0.889	1.970	-0.445
H11	1.262	-1.755	-0.445
H12	2.151	-0.215	-0.445
H13	-2.151	-0.215	-0.445
H14	-1.262	-1.755	-0.445

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9126	1.5202	1.5202	1.5202	2.1435	2.1435	2.1435	2.1622	2.1622	2.1622	2.1622	2.1622	2.1622
Cl2	1.9126		2.7536	2.7536	2.7536	3.7493	3.7493	3.7493	2.9151	2.9151	2.9151	2.9151	2.9151	2.9151
C3	1.5202	2.7536		2.5297	2.5297	1.0970	2.7994	2.7994	1.0929	1.0929	3.4752	2.7528	2.7528	3.4752
C4	1.5202	2.7536	2.5297		2.5297	2.7994	1.0970	2.7994	2.7528	3.4752	1.0929	1.0929	3.4752	2.7528
C5	1.5202	2.7536	2.5297	2.5297		2.7994	2.7994	1.0970	3.4752	2.7528	2.7528	3.4752	1.0929	1.0929
H6	2.1435	3.7493	1.0970	2.7994	2.7994		2.6221	2.6221	1.7814	1.7814	3.8019	3.1290	3.1290	3.8019
H7	2.1435	3.7493	2.7994	1.0970	2.7994	2.6221		2.6221	3.1290	3.8019	1.7814	1.7814	3.8019	3.1290
H8	2.1435	3.7493	2.7994	2.7994	1.0970	2.6221	2.6221		3.8019	3.1290	3.1290	3.8019	1.7814	1.7814
H9	2.1622	2.9151	1.0929	2.7528	3.4752	1.7814	3.1290	3.8019		1.7786	3.7443	2.5235	3.7443	4.3022
H10	2.1622	2.9151	1.0929	3.4752	2.7528	1.7814	3.8019	3.1290	1.7786		4.3022	3.7443	2.5235	3.7443
H11	2.1622	2.9151	3.4752	1.0929	2.7528	3.8019	1.7814	3.1290	3.7443	4.3022		1.7786	3.7443	2.5235
H12	2.1622	2.9151	2.7528	1.0929	3.4752	3.1290	1.7814	3.8019	2.5235	3.7443	1.7786		4.3022	3.7443
H13	2.1622	2.9151	2.7528	3.4752	1.0929	3.1290	3.8019	1.7814	3.7443	2.5235	3.7443	4.3022		1.7786
H14	2.1622	2.9151	3.4752	2.7528	1.0929	3.8019	3.1290	1.7814	4.3022	3.7443	2.5235	3.7443	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	108.896	C1	C3	H9	110.617
C1	C3	H10	110.617	C1	C4	H7	108.896
C1	C4	H11	110.617	C1	C4	H12	110.617
C1	C5	H8	108.896	C1	C5	H13	110.617
C1	C5	H14	110.617	Cl2	C1	C3	106.106
Cl2	C1	C4	106.106	Cl2	C1	C5	106.106
C3	C1	C4	112.616	C3	C1	C5	112.616
C4	C1	C5	112.616	H6	C3	H9	108.871
H6	C3	H10	108.871	H7	C4	H11	108.871
H7	C4	H12	108.871	H8	C5	H13	108.871
H8	C5	H14	108.871	H9	C3	H10	108.929
H11	C4	H12	108.929	H13	C5	H14	108.929

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

using model chemistry: mPW1PW91/3-21G

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	-0.335
2	Cl	-0.061
3	C	-0.567
4	C	-0.567
5	C	-0.567
6	H	0.222
7	H	0.222
8	H	0.222
9	H	0.238
10	H	0.238
11	H	0.238
12	H	0.238
13	H	0.238
14	H	0.238

<r²>	162.336
(<r²>)^1/2	12.741

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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