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	hartrees
Energy at 0K	-617.620355
Energy at 298.15K	-617.630065
Nuclear repulsion energy	238.935381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3035	23.44
2	A	3065	3015	36.64
3	A	3059	3009	5.53
4	A	2989	2940	25.57
5	A	2982	2933	12.64
6	A	1496	1471	7.35
7	A	1476	1452	5.52
8	A	1464	1440	0.61
9	A	1403	1380	3.04
10	A	1377	1354	13.23
11	A	1237	1217	10.01
12	A	1152	1133	69.44
13	A	1029	1012	0.00
14	A	915	900	0.22
15	A	802	789	10.54
16	A	551	542	32.52
17	A	394	388	0.57
18	A	359	353	5.41
19	A	290	285	0.97
20	A	284	279	0.12
21	A	3086	3035	23.40
22	A	3083	3032	0.01
23	A	3059	3009	5.54
24	A	2982	2933	12.66
25	A	1476	1452	5.52
26	A	1464	1440	0.61
27	A	1448	1424	0.00
28	A	1377	1354	13.24
29	A	1237	1217	10.00
30	A	1029	1012	0.00
31	A	951	935	0.00
32	A	915	900	0.22
33	A	394	388	0.57
34	A	290	285	1.00
35	A	283	279	0.08
36	A	236	232	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.369	0.000	0.000
Cl2	-1.493	-0.000	0.000
C3	0.817	1.463	0.000
C4	0.817	-0.731	1.267
C5	0.817	-0.731	-1.267
H6	1.922	1.507	0.000
H7	1.922	-0.753	1.305
H8	1.922	-0.753	-1.305
H9	0.449	1.991	0.895
H10	0.449	1.991	-0.895
H11	0.449	-1.770	1.277
H12	0.449	-0.221	2.172
H13	0.449	-0.221	-2.172
H14	0.449	-1.770	-1.277

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8613	1.5300	1.5300	1.5300	2.1639	2.1639	2.1639	2.1844	2.1844	2.1844	2.1844	2.1844	2.1844
Cl2	1.8613		2.7338	2.7338	2.7338	3.7321	3.7321	3.7321	2.9217	2.9217	2.9217	2.9217	2.9217	2.9217
C3	1.5300	2.7338		2.5338	2.5338	1.1057	2.7992	2.7992	1.1020	1.1020	3.4957	2.7725	2.7725	3.4957
C4	1.5300	2.7338	2.5338		2.5338	2.7992	1.1057	2.7992	2.7725	3.4957	1.1020	1.1020	3.4957	2.7725
C5	1.5300	2.7338	2.5338	2.5338		2.7992	2.7992	1.1057	3.4957	2.7725	2.7725	3.4957	1.1020	1.1020
H6	2.1639	3.7321	1.1057	2.7992	2.7992		2.6099	2.6099	1.7896	1.7896	3.8130	3.1416	3.1416	3.8130
H7	2.1639	3.7321	2.7992	1.1057	2.7992	2.6099		2.6100	3.1416	3.8130	1.7896	1.7896	3.8130	3.1416
H8	2.1639	3.7321	2.7992	2.7992	1.1057	2.6099	2.6100		3.8130	3.1416	3.1416	3.8130	1.7896	1.7896
H9	2.1844	2.9217	1.1020	2.7725	3.4957	1.7896	3.1416	3.8130		1.7891	3.7809	2.5544	3.7810	4.3434
H10	2.1844	2.9217	1.1020	3.4957	2.7725	1.7896	3.8130	3.1416	1.7891		4.3434	3.7810	2.5544	3.7809
H11	2.1844	2.9217	3.4957	1.1020	2.7725	3.8130	1.7896	3.1416	3.7809	4.3434		1.7890	3.7809	2.5544
H12	2.1844	2.9217	2.7725	1.1020	3.4957	3.1416	1.7896	3.8130	2.5544	3.7810	1.7890		4.3435	3.7809
H13	2.1844	2.9217	2.7725	3.4957	1.1020	3.1416	3.8130	1.7896	3.7810	2.5544	3.7809	4.3435		1.7890
H14	2.1844	2.9217	3.4957	2.7725	1.1020	3.8130	3.1416	1.7896	4.3434	3.7809	2.5544	3.7809	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.313	C1	C3	H9	111.142
C1	C3	H10	111.142	C1	C4	H7	109.312
C1	C4	H11	111.143	C1	C4	H12	111.143
C1	C5	H8	109.312	C1	C5	H13	111.143
C1	C5	H14	111.143	Cl2	C1	C3	107.034
Cl2	C1	C4	107.034	Cl2	C1	C5	107.034
C3	C1	C4	111.795	C3	C1	C5	111.795
C4	C1	C5	111.795	H6	C3	H9	108.314
H6	C3	H10	108.314	H7	C4	H11	108.314
H7	C4	H12	108.315	H8	C5	H13	108.315
H8	C5	H14	108.314	H9	C3	H10	108.529
H11	C4	H12	108.527	H13	C5	H14	108.527

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.079
2	Cl	-0.097
3	C	-0.459
4	C	-0.459
5	C	-0.459
6	H	0.163
7	H	0.163
8	H	0.163
9	H	0.177
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.177

<r²>	161.559
(<r²>)^1/2	12.711

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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