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	hartrees
Energy at 0K	-615.016446
Energy at 298.15K	-615.026396
Nuclear repulsion energy	239.662366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3011	28.09
2	A	3062	2938	17.71
3	A	1570	1506	12.88
4	A	1473	1413	5.47
5	A	1217	1168	80.75
6	A	816	783	11.59
7	A	569	546	30.93
8	A	374	358	4.75
9	A	3150	3023	0.00
10	A	1525	1463	0.00
11	A	1014	972	0.00
12	A	251	241	0.00
13	A	3155	3027	18.65
13	A	3155	3027	18.65
14	A	3131	3004	3.90
14	A	3131	3004	3.90
15	A	3055	2931	9.22
15	A	3055	2931	9.23
16	A	1554	1491	10.75
16	A	1554	1491	10.75
17	A	1540	1477	0.86
17	A	1540	1477	0.86
18	A	1446	1387	24.03
18	A	1446	1387	24.03
19	A	1279	1227	13.22
19	A	1279	1227	13.21
20	A	1080	1036	0.01
20	A	1080	1036	0.01
21	A	954	915	0.69
21	A	954	915	0.69
22	A	406	389	0.25
22	A	406	389	0.25
23	A	307	294	0.98
23	A	307	294	0.98
24	A	291	279	0.04
24	A	291	279	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.363
Cl2	0.000	0.000	1.489
C3	0.000	1.461	-0.817
C4	1.265	-0.731	-0.817
C5	-1.265	-0.731	-0.817
H6	0.000	1.495	-1.915
H7	1.294	-0.747	-1.915
H8	-1.294	-0.747	-1.915
H9	0.891	1.979	-0.447
H10	-0.891	1.979	-0.447
H11	1.268	-1.761	-0.447
H12	2.159	-0.218	-0.447
H13	-2.159	-0.218	-0.447
H14	-1.268	-1.761	-0.447

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8526	1.5300	1.5300	1.5300	2.1543	2.1543	2.1543	2.1715	2.1715	2.1715	2.1715	2.1715	2.1715
Cl2	1.8526		2.7303	2.7303	2.7303	3.7177	3.7177	3.7177	2.9081	2.9081	2.9081	2.9081	2.9081	2.9081
C3	1.5300	2.7303		2.5307	2.5307	1.0980	2.7852	2.7852	1.0947	1.0947	3.4822	2.7600	2.7600	3.4822
C4	1.5300	2.7303	2.5307		2.5307	2.7852	1.0980	2.7852	2.7600	3.4822	1.0947	1.0947	3.4822	2.7600
C5	1.5300	2.7303	2.5307	2.5307		2.7852	2.7852	1.0980	3.4822	2.7600	2.7600	3.4822	1.0947	1.0947
H6	2.1543	3.7177	1.0980	2.7852	2.7852		2.5889	2.5889	1.7839	1.7839	3.7896	3.1224	3.1224	3.7896
H7	2.1543	3.7177	2.7852	1.0980	2.7852	2.5889		2.5889	3.1224	3.7896	1.7839	1.7839	3.7896	3.1224
H8	2.1543	3.7177	2.7852	2.7852	1.0980	2.5889	2.5889		3.7896	3.1224	3.1224	3.7896	1.7839	1.7839
H9	2.1715	2.9081	1.0947	2.7600	3.4822	1.7839	3.1224	3.7896		1.7812	3.7584	2.5367	3.7584	4.3179
H10	2.1715	2.9081	1.0947	3.4822	2.7600	1.7839	3.7896	3.1224	1.7812		4.3179	3.7584	2.5367	3.7584
H11	2.1715	2.9081	3.4822	1.0947	2.7600	3.7896	1.7839	3.1224	3.7584	4.3179		1.7812	3.7584	2.5367
H12	2.1715	2.9081	2.7600	1.0947	3.4822	3.1224	1.7839	3.7896	2.5367	3.7584	1.7812		4.3179	3.7584
H13	2.1715	2.9081	2.7600	3.4822	1.0947	3.1224	3.7896	1.7839	3.7584	2.5367	3.7584	4.3179		1.7812
H14	2.1715	2.9081	3.4822	2.7600	1.0947	3.7896	3.1224	1.7839	4.3179	3.7584	2.5367	3.7584	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.014	C1	C3	H9	110.559
C1	C3	H10	110.559	C1	C4	H7	109.014
C1	C4	H11	110.559	C1	C4	H12	110.559
C1	C5	H8	109.014	C1	C5	H13	110.559
C1	C5	H14	110.559	Cl2	C1	C3	107.259
Cl2	C1	C4	107.259	Cl2	C1	C5	107.259
C3	C1	C4	111.590	C3	C1	C5	111.590
C4	C1	C5	111.590	H6	C3	H9	108.891
H6	C3	H10	108.891	H7	C4	H11	108.891
H7	C4	H12	108.891	H8	C5	H13	108.891
H8	C5	H14	108.891	H9	C3	H10	108.888
H11	C4	H12	108.888	H13	C5	H14	108.888

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

using model chemistry: B3PW91/3-21G*

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	-0.269
2	Cl	-0.065
3	C	-0.567
4	C	-0.567
5	C	-0.567
6	H	0.216
7	H	0.216
8	H	0.216
9	H	0.231
10	H	0.231
11	H	0.231
12	H	0.231
13	H	0.231
14	H	0.231

<r²>	160.778
(<r²>)^1/2	12.680

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

using model chemistry: B3PW91/3-21G*

States and conformations

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