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	hartrees
Energy at 0K	-614.906715
Energy at 298.15K	-614.916641
Nuclear repulsion energy	237.899385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3015	20.89
2	A	3061	2942	20.93
3	A	1570	1509	12.87
4	A	1474	1417	4.73
5	A	1214	1167	91.74
6	A	818	786	12.88
7	A	555	533	34.63
8	A	364	350	6.78
9	A	3155	3033	0.00
10	A	1523	1464	0.00
11	A	1017	978	0.00
12	A	252	243	0.00
13	A	3160	3038	16.51
13	A	3160	3038	16.51
14	A	3131	3009	4.43
14	A	3131	3009	4.43
15	A	3053	2935	6.98
15	A	3053	2935	6.98
16	A	1553	1492	9.45
16	A	1553	1492	9.45
17	A	1539	1479	1.37
17	A	1539	1479	1.37
18	A	1449	1392	26.17
18	A	1449	1392	26.17
19	A	1291	1241	17.40
19	A	1291	1241	17.40
20	A	1080	1038	0.02
20	A	1080	1038	0.02
21	A	958	920	0.54
21	A	958	920	0.54
22	A	402	386	0.35
22	A	402	386	0.35
23	A	299	287	1.36
23	A	299	287	1.36
24	A	290	279	0.15
24	A	290	279	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.406
Cl2	0.000	0.000	1.515
C3	0.000	1.464	-0.826
C4	1.268	-0.732	-0.826
C5	-1.268	-0.732	-0.826
H6	0.000	1.519	-1.924
H7	1.315	-0.759	-1.924
H8	-1.315	-0.759	-1.924
H9	0.890	1.974	-0.447
H10	-0.890	1.974	-0.447
H11	1.264	-1.758	-0.447
H12	2.155	-0.216	-0.447
H13	-2.155	-0.216	-0.447
H14	-1.264	-1.758	-0.447

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9210	1.5229	1.5229	1.5229	2.1472	2.1472	2.1472	2.1661	2.1661	2.1661	2.1661	2.1661	2.1661
Cl2	1.9210		2.7613	2.7613	2.7613	3.7592	3.7592	3.7592	2.9222	2.9222	2.9222	2.9222	2.9222	2.9222
C3	1.5229	2.7613		2.5353	2.5353	1.0987	2.8065	2.8065	1.0943	1.0943	3.4819	2.7584	2.7584	3.4819
C4	1.5229	2.7613	2.5353		2.5353	2.8065	1.0987	2.8065	2.7584	3.4819	1.0943	1.0943	3.4819	2.7584
C5	1.5229	2.7613	2.5353	2.5353		2.8065	2.8065	1.0987	3.4819	2.7584	2.7584	3.4819	1.0943	1.0943
H6	2.1472	3.7592	1.0987	2.8065	2.8065		2.6307	2.6307	1.7836	1.7836	3.8104	3.1359	3.1359	3.8104
H7	2.1472	3.7592	2.8065	1.0987	2.8065	2.6307		2.6307	3.1359	3.8104	1.7836	1.7836	3.8104	3.1359
H8	2.1472	3.7592	2.8065	2.8065	1.0987	2.6307	2.6307		3.8104	3.1359	3.1359	3.8104	1.7836	1.7836
H9	2.1661	2.9222	1.0943	2.7584	3.4819	1.7836	3.1359	3.8104		1.7809	3.7511	2.5288	3.7511	4.3098
H10	2.1661	2.9222	1.0943	3.4819	2.7584	1.7836	3.8104	3.1359	1.7809		4.3098	3.7511	2.5288	3.7511
H11	2.1661	2.9222	3.4819	1.0943	2.7584	3.8104	1.7836	3.1359	3.7511	4.3098		1.7809	3.7511	2.5288
H12	2.1661	2.9222	2.7584	1.0943	3.4819	3.1359	1.7836	3.8104	2.5288	3.7511	1.7809		4.3098	3.7511
H13	2.1661	2.9222	2.7584	3.4819	1.0943	3.1359	3.8104	1.7836	3.7511	2.5288	3.7511	4.3098		1.7809
H14	2.1661	2.9222	3.4819	2.7584	1.0943	3.8104	3.1359	1.7836	4.3098	3.7511	2.5288	3.7511	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	108.901	C1	C3	H9	110.642
C1	C3	H10	110.642	C1	C4	H7	108.901
C1	C4	H11	110.642	C1	C4	H12	110.642
C1	C5	H8	108.901	C1	C5	H13	110.642
C1	C5	H14	110.642	Cl2	C1	C3	106.026
Cl2	C1	C4	106.026	Cl2	C1	C5	106.026
C3	C1	C4	112.686	C3	C1	C5	112.686
C4	C1	C5	112.686	H6	C3	H9	108.845
H6	C3	H10	108.845	H7	C4	H11	108.845
H7	C4	H12	108.845	H8	C5	H13	108.845
H8	C5	H14	108.845	H9	C3	H10	108.924
H11	C4	H12	108.924	H13	C5	H14	108.924

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	-0.318
2	Cl	-0.067
3	C	-0.561
4	C	-0.561
5	C	-0.561
6	H	0.219
7	H	0.219
8	H	0.219
9	H	0.235
10	H	0.235
11	H	0.235
12	H	0.235
13	H	0.235
14	H	0.235

<r²>	163.024
(<r²>)^1/2	12.768

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-)