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	hartrees
Energy at 0K	-618.069324
Energy at 298.15K	-618.079234
Nuclear repulsion energy	240.707319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3015	39.10
2	A	3063	2935	27.67
3	A	1498	1435	6.13
4	A	1415	1356	3.15
5	A	1171	1122	70.18
6	A	833	799	10.37
7	A	584	559	30.09
8	A	375	360	4.93
9	A	3163	3031	0.00
10	A	1448	1387	0.00
11	A	962	922	0.00
12	A	229	219	0.00
13	A	3167	3035	23.49
13	A	3167	3035	23.48
14	A	3140	3009	4.34
14	A	3140	3009	4.34
15	A	3055	2928	13.76
15	A	3055	2928	13.76
16	A	1479	1417	6.32
16	A	1479	1417	6.33
17	A	1465	1404	0.10
17	A	1465	1404	0.10
18	A	1390	1332	18.65
18	A	1390	1332	18.64
19	A	1268	1215	5.16
19	A	1268	1215	5.16
20	A	1045	1002	0.07
20	A	1045	1002	0.07
21	A	936	896	0.15
21	A	936	896	0.15
22	A	410	393	0.51
22	A	410	393	0.51
23	A	302	289	0.85
23	A	302	289	0.85
24	A	286	274	0.02
24	A	286	274	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.365
Cl2	0.000	0.000	1.479
C3	0.000	1.454	-0.810
C4	1.259	-0.727	-0.810
C5	-1.259	-0.727	-0.810
H6	0.000	1.497	-1.908
H7	1.297	-0.749	-1.908
H8	-1.297	-0.749	-1.908
H9	0.889	1.977	-0.442
H10	-0.889	1.977	-0.442
H11	1.268	-1.759	-0.442
H12	2.157	-0.218	-0.442
H13	-2.157	-0.218	-0.442
H14	-1.268	-1.759	-0.442

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8443	1.5202	1.5202	1.5202	2.1494	2.1494	2.1494	2.1695	2.1695	2.1695	2.1695	2.1695	2.1695
Cl2	1.8443		2.7113	2.7113	2.7113	3.7028	3.7028	3.7028	2.8970	2.8970	2.8970	2.8970	2.8970	2.8970
C3	1.5202	2.7113		2.5182	2.5182	1.0989	2.7816	2.7816	1.0953	1.0953	3.4733	2.7540	2.7540	3.4733
C4	1.5202	2.7113	2.5182		2.5182	2.7816	1.0989	2.7816	2.7540	3.4733	1.0953	1.0953	3.4733	2.7540
C5	1.5202	2.7113	2.5182	2.5182		2.7816	2.7816	1.0989	3.4733	2.7540	2.7540	3.4733	1.0953	1.0953
H6	2.1494	3.7028	1.0989	2.7816	2.7816		2.5931	2.5931	1.7800	1.7800	3.7889	3.1214	3.1214	3.7889
H7	2.1494	3.7028	2.7816	1.0989	2.7816	2.5931		2.5931	3.1214	3.7889	1.7800	1.7800	3.7889	3.1214
H8	2.1494	3.7028	2.7816	2.7816	1.0989	2.5931	2.5931		3.7889	3.1214	3.1214	3.7889	1.7800	1.7800
H9	2.1695	2.8970	1.0953	2.7540	3.4733	1.7800	3.1214	3.7889		1.7788	3.7553	2.5355	3.7553	4.3142
H10	2.1695	2.8970	1.0953	3.4733	2.7540	1.7800	3.7889	3.1214	1.7788		4.3142	3.7553	2.5355	3.7553
H11	2.1695	2.8970	3.4733	1.0953	2.7540	3.7889	1.7800	3.1214	3.7553	4.3142		1.7788	3.7553	2.5355
H12	2.1695	2.8970	2.7540	1.0953	3.4733	3.1214	1.7800	3.7889	2.5355	3.7553	1.7788		4.3142	3.7553
H13	2.1695	2.8970	2.7540	3.4733	1.0953	3.1214	3.7889	1.7800	3.7553	2.5355	3.7553	4.3142		1.7788
H14	2.1695	2.8970	3.4733	2.7540	1.0953	3.7889	3.1214	1.7800	4.3142	3.7553	2.5355	3.7553	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.246	C1	C3	H9	111.047
C1	C3	H10	111.047	C1	C4	H7	109.246
C1	C4	H11	111.047	C1	C4	H12	111.047
C1	C5	H8	109.246	C1	C5	H13	111.047
C1	C5	H14	111.047	Cl2	C1	C3	106.989
Cl2	C1	C4	106.989	Cl2	C1	C5	106.989
C3	C1	C4	111.835	C3	C1	C5	111.835
C4	C1	C5	111.835	H6	C3	H9	108.424
H6	C3	H10	108.424	H7	C4	H11	108.424
H7	C4	H12	108.424	H8	C5	H13	108.424
H8	C5	H14	108.424	H9	C3	H10	108.578
H11	C4	H12	108.578	H13	C5	H14	108.578

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

using model chemistry: mPW1PW91/aug-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	-2.151
2	Cl	-0.195
3	C	1.041
4	C	1.041
5	C	1.041
6	H	-0.049
7	H	-0.049
8	H	-0.049
9	H	-0.105
10	H	-0.105
11	H	-0.105
12	H	-0.105
13	H	-0.105
14	H	-0.105

<r²>	159.833
(<r²>)^1/2	12.643

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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