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	hartrees
Energy at 0K	-1038.425621
Energy at 298.15K
HF Energy	-1038.425621
Nuclear repulsion energy	292.856326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3139	3034	7.63	76.09	0.73	0.84
2	A₁	3047	2946	12.12	261.57	0.01	0.01
3	A₁	1490	1440	2.81	13.32	0.73	0.84
4	A₁	1428	1381	5.22	0.59	0.55	0.71
5	A₁	1179	1140	42.40	2.10	0.25	0.40
6	A₁	913	883	11.54	6.21	0.75	0.86
7	A₁	550	532	19.20	14.29	0.04	0.08
8	A₁	364	352	1.78	3.22	0.44	0.61
9	A₁	255	246	0.70	5.11	0.61	0.76
10	A₂	3110	3007	0.00	15.82	0.75	0.86
11	A₂	1479	1430	0.00	16.90	0.75	0.86
12	A₂	1028	994	0.00	1.23	0.75	0.86
13	A₂	284	275	0.00	1.78	0.75	0.86
14	A₂	270	261	0.00	0.01	0.75	0.86
15	B₁	3117	3013	21.35	143.64	0.75	0.86
16	B₁	1499	1449	5.97	0.07	0.75	0.86
17	B₁	1135	1098	92.99	3.95	0.75	0.86
18	B₁	620	600	118.94	14.80	0.75	0.86
19	B₁	360	348	6.16	2.69	0.75	0.86
20	B₁	303	293	0.01	0.01	0.75	0.86
21	B₂	3137	3033	5.26	41.29	0.75	0.86
22	B₂	3042	2941	3.38	3.03	0.75	0.86
23	B₂	1473	1424	4.28	0.01	0.75	0.86
24	B₂	1411	1364	14.69	2.07	0.75	0.86
25	B₂	1209	1169	9.12	0.21	0.75	0.86
26	B₂	952	921	0.00	1.15	0.75	0.86
27	B₂	387	374	3.02	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.353
Cl2	1.479	0.000	-0.723
Cl3	-1.479	0.000	-0.723
C4	0.000	1.275	1.179
C5	0.000	-1.275	1.179
H6	0.000	2.155	0.538
H7	0.000	-2.155	0.538
H8	-0.889	1.298	1.813
H9	0.889	1.298	1.813
H10	0.889	-1.298	1.813
H11	-0.889	-1.298	1.813

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8292	1.8292	1.5187	1.5187	2.1630	2.1630	2.1462	2.1462	2.1462	2.1462
Cl2	1.8292		2.9576	2.7260	2.7260	2.9020	2.9020	3.7048	2.9095	2.9095	3.7048
Cl3	1.8292	2.9576		2.7260	2.7260	2.9020	2.9020	2.9095	3.7048	3.7048	2.9095
C4	1.5187	2.7260	2.7260		2.5491	1.0893	3.4891	1.0922	1.0922	2.7949	2.7949
C5	1.5187	2.7260	2.7260	2.5491		3.4891	1.0893	2.7949	2.7949	1.0922	1.0922
H6	2.1630	2.9020	2.9020	1.0893	3.4891		4.3101	1.7750	1.7750	3.7870	3.7870
H7	2.1630	2.9020	2.9020	3.4891	1.0893	4.3101		3.7870	3.7870	1.7750	1.7750
H8	2.1462	3.7048	2.9095	1.0922	2.7949	1.7750	3.7870		1.7786	3.1471	2.5964
H9	2.1462	2.9095	3.7048	1.0922	2.7949	1.7750	3.7870	1.7786		2.5964	3.1471
H10	2.1462	2.9095	3.7048	2.7949	1.0922	3.7870	1.7750	3.1471	2.5964		1.7786
H11	2.1462	3.7048	2.9095	2.7949	1.0922	3.7870	1.7750	2.5964	3.1471	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.995	C1	C4	H8	109.490
C1	C4	H9	109.490	C1	C5	H7	110.995
C1	C5	H10	109.490	C1	C5	H11	109.490
Cl2	C1	Cl3	107.883	Cl2	C1	C4	108.666
Cl2	C1	C5	108.666	Cl3	C1	C4	108.666
Cl3	C1	C5	108.666	C4	C1	C5	114.122
H6	C4	H8	108.911	H6	C4	H9	108.911
H7	C5	H10	108.911	H7	C5	H11	108.911
H8	C4	H9	109.012	H10	C5	H11	109.012

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)

using model chemistry: B3LYP/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	-0.372
2	Cl	-0.037
3	Cl	-0.037
4	C	-0.197
5	C	-0.197
6	H	0.153
7	H	0.153
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133

<r²>	190.469
(<r²>)^1/2	13.801

All results from a given calculation for CH3CCl2CH3 (Propane, 2,2-dichloro-)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)