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	hartrees
Energy at 0K	-617.978002
Energy at 298.15K	-617.987854
Nuclear repulsion energy	240.016809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3024	34.33
2	A	3049	2942	23.49
3	A	1483	1431	6.24
4	A	1403	1354	2.64
5	A	1164	1123	70.50
6	A	826	797	10.49
7	A	575	554	30.51
8	A	369	357	5.27
9	A	3150	3040	0.00
10	A	1434	1384	0.00
11	A	955	921	0.00
12	A	234	225	0.00
13	A	3154	3043	20.22
13	A	3154	3043	20.22
14	A	3128	3019	3.94
14	A	3128	3019	3.94
15	A	3042	2935	14.22
15	A	3042	2935	14.22
16	A	1466	1414	5.24
16	A	1466	1414	5.24
17	A	1451	1400	0.34
17	A	1451	1400	0.34
18	A	1380	1331	13.86
18	A	1380	1331	13.85
19	A	1257	1213	8.94
19	A	1257	1213	8.94
20	A	1037	1001	0.05
20	A	1037	1001	0.05
21	A	929	896	0.21
21	A	929	896	0.21
22	A	404	390	0.64
22	A	404	390	0.64
23	A	298	288	0.99
23	A	298	288	0.99
24	A	285	275	0.08
24	A	285	275	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.367
Cl2	0.000	0.000	1.484
C3	0.000	1.457	-0.812
C4	1.262	-0.728	-0.812
C5	-1.262	-0.728	-0.812
H6	0.000	1.504	-1.914
H7	1.302	-0.752	-1.914
H8	-1.302	-0.752	-1.914
H9	0.892	1.984	-0.444
H10	-0.892	1.984	-0.444
H11	1.272	-1.764	-0.444
H12	2.164	-0.219	-0.444
H13	-2.164	-0.219	-0.444
H14	-1.272	-1.764	-0.444

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8504	1.5232	1.5232	1.5232	2.1577	2.1577	2.1577	2.1765	2.1765	2.1765	2.1765	2.1765	2.1765
Cl2	1.8504		2.7188	2.7188	2.7188	3.7157	3.7157	3.7157	2.9064	2.9064	2.9064	2.9064	2.9064	2.9064
C3	1.5232	2.7188		2.5230	2.5230	1.1031	2.7907	2.7907	1.0996	1.0996	3.4827	2.7617	2.7617	3.4827
C4	1.5232	2.7188	2.5230		2.5230	2.7907	1.1031	2.7907	2.7617	3.4827	1.0996	1.0996	3.4827	2.7617
C5	1.5232	2.7188	2.5230	2.5230		2.7907	2.7907	1.1031	3.4827	2.7617	2.7617	3.4827	1.0996	1.0996
H6	2.1577	3.7157	1.1031	2.7907	2.7907		2.6045	2.6045	1.7853	1.7853	3.8026	3.1325	3.1325	3.8026
H7	2.1577	3.7157	2.7907	1.1031	2.7907	2.6045		2.6045	3.1325	3.8026	1.7853	1.7853	3.8026	3.1325
H8	2.1577	3.7157	2.7907	2.7907	1.1031	2.6045	2.6045		3.8026	3.1325	3.1325	3.8026	1.7853	1.7853
H9	2.1765	2.9064	1.0996	2.7617	3.4827	1.7853	3.1325	3.8026		1.7843	3.7674	2.5437	3.7674	4.3281
H10	2.1765	2.9064	1.0996	3.4827	2.7617	1.7853	3.8026	3.1325	1.7843		4.3281	3.7674	2.5437	3.7674
H11	2.1765	2.9064	3.4827	1.0996	2.7617	3.8026	1.7853	3.1325	3.7674	4.3281		1.7843	3.7674	2.5437
H12	2.1765	2.9064	2.7617	1.0996	3.4827	3.1325	1.7853	3.8026	2.5437	3.7674	1.7843		4.3281	3.7674
H13	2.1765	2.9064	2.7617	3.4827	1.0996	3.1325	3.8026	1.7853	3.7674	2.5437	3.7674	4.3281		1.7843
H14	2.1765	2.9064	3.4827	2.7617	1.0996	3.8026	3.1325	1.7853	4.3281	3.7674	2.5437	3.7674	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.440	C1	C3	H9	111.136
C1	C3	H10	111.136	C1	C4	H7	109.440
C1	C4	H11	111.136	C1	C4	H12	111.136
C1	C5	H8	109.440	C1	C5	H13	111.136
C1	C5	H14	111.136	Cl2	C1	C3	106.997
Cl2	C1	C4	106.997	Cl2	C1	C5	106.997
C3	C1	C4	111.828	C3	C1	C5	111.828
C4	C1	C5	111.828	H6	C3	H9	108.291
H6	C3	H10	108.291	H7	C4	H11	108.291
H7	C4	H12	108.291	H8	C5	H13	108.291
H8	C5	H14	108.291	H9	C3	H10	108.459
H11	C4	H12	108.459	H13	C5	H14	108.459

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.409
2	Cl	-0.135
3	C	0.031
4	C	0.031
5	C	0.031
6	H	0.045
7	H	0.045
8	H	0.045
9	H	0.053
10	H	0.053
11	H	0.053
12	H	0.053
13	H	0.053
14	H	0.053

<r²>	160.245
(<r²>)^1/2	12.659

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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