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	hartrees
Energy at 0K	-618.008845
Energy at 298.15K	-618.018740
Nuclear repulsion energy	240.658828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3004	47.39
2	A	3047	2934	30.04
3	A	1528	1471	9.12
4	A	1439	1385	3.32
5	A	1184	1140	75.38
6	A	824	793	11.89
7	A	575	554	34.09
8	A	372	358	5.10
9	A	3133	3017	0.00
10	A	1478	1423	0.00
11	A	975	939	0.00
12	A	240	231	0.00
13	A	3138	3021	30.40
13	A	3138	3021	30.41
14	A	3113	2997	5.63
14	A	3113	2997	5.63
15	A	3039	2925	15.38
15	A	3039	2925	15.37
16	A	1509	1453	7.99
16	A	1509	1453	8.00
17	A	1494	1439	0.47
17	A	1494	1439	0.47
18	A	1411	1358	18.22
18	A	1411	1358	18.22
19	A	1269	1221	7.84
19	A	1269	1221	7.85
20	A	1055	1015	0.08
20	A	1055	1015	0.08
21	A	939	904	0.26
21	A	939	904	0.26
22	A	404	389	0.44
22	A	404	389	0.44
23	A	301	290	0.67
23	A	301	290	0.67
24	A	290	280	0.09
24	A	290	280	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.365
Cl2	0.000	0.000	1.481
C3	0.000	1.454	-0.810
C4	1.259	-0.727	-0.810
C5	-1.259	-0.727	-0.810
H6	0.000	1.503	-1.905
H7	1.302	-0.752	-1.905
H8	-1.302	-0.752	-1.905
H9	0.885	1.979	-0.445
H10	-0.885	1.979	-0.445
H11	1.271	-1.756	-0.445
H12	2.157	-0.223	-0.445
H13	-2.157	-0.223	-0.445
H14	-1.271	-1.756	-0.445

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8459	1.5207	1.5207	1.5207	2.1518	2.1518	2.1518	2.1696	2.1696	2.1696	2.1696	2.1696	2.1696
Cl2	1.8459		2.7135	2.7135	2.7135	3.7043	3.7043	3.7043	2.9000	2.9000	2.9000	2.9000	2.9000	2.9000
C3	1.5207	2.7135		2.5187	2.5187	1.0956	2.7854	2.7854	1.0921	1.0921	3.4722	2.7562	2.7562	3.4722
C4	1.5207	2.7135	2.5187		2.5187	2.7855	1.0956	2.7854	2.7562	3.4722	1.0921	1.0921	3.4722	2.7562
C5	1.5207	2.7135	2.5187	2.5187		2.7855	2.7854	1.0956	3.4722	2.7562	2.7562	3.4722	1.0921	1.0921
H6	2.1518	3.7043	1.0956	2.7855	2.7855		2.6039	2.6039	1.7721	1.7721	3.7910	3.1242	3.1242	3.7910
H7	2.1518	3.7043	2.7854	1.0956	2.7854	2.6039		2.6039	3.1242	3.7910	1.7721	1.7721	3.7910	3.1242
H8	2.1518	3.7043	2.7854	2.7854	1.0956	2.6039	2.6039		3.7910	3.1242	3.1242	3.7910	1.7721	1.7721
H9	2.1696	2.9000	1.0921	2.7562	3.4722	1.7721	3.1242	3.7910		1.7707	3.7553	2.5425	3.7553	4.3132
H10	2.1696	2.9000	1.0921	3.4722	2.7562	1.7721	3.7910	3.1242	1.7707		4.3132	3.7553	2.5425	3.7553
H11	2.1696	2.9000	3.4722	1.0921	2.7562	3.7910	1.7721	3.1242	3.7553	4.3132		1.7707	3.7553	2.5425
H12	2.1696	2.9000	2.7562	1.0921	3.4722	3.1242	1.7721	3.7910	2.5425	3.7553	1.7707		4.3132	3.7553
H13	2.1696	2.9000	2.7562	3.4722	1.0921	3.1242	3.7910	1.7721	3.7553	2.5425	3.7553	4.3132		1.7707
H14	2.1696	2.9000	3.4722	2.7562	1.0921	3.7910	3.1242	1.7721	4.3132	3.7553	2.5425	3.7553	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.591	C1	C3	H9	111.212
C1	C3	H10	111.212	C1	C4	H7	109.591
C1	C4	H11	111.212	C1	C4	H12	111.212
C1	C5	H8	109.591	C1	C5	H13	111.212
C1	C5	H14	111.212	Cl2	C1	C3	107.017
Cl2	C1	C4	107.017	Cl2	C1	C5	107.017
C3	C1	C4	111.810	C3	C1	C5	111.810
C4	C1	C5	111.810	H6	C3	H9	108.198
H6	C3	H10	108.198	H7	C4	H11	108.198
H7	C4	H12	108.198	H8	C5	H13	108.198
H8	C5	H14	108.198	H9	C3	H10	108.330
H11	C4	H12	108.330	H13	C5	H14	108.330

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

using model chemistry: B3PW91/6-311G*

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	-0.259
2	Cl	-0.095
3	C	-0.594
4	C	-0.594
5	C	-0.594
6	H	0.224
7	H	0.224
8	H	0.224
9	H	0.244
10	H	0.244
11	H	0.244
12	H	0.244
13	H	0.244
14	H	0.244

<r²>	160.062
(<r²>)^1/2	12.652

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

using model chemistry: B3PW91/6-311G*

States and conformations

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