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	hartrees
Energy at 0K	-1037.868662
Energy at 298.15K
HF Energy	-1037.868662
Nuclear repulsion energy	293.887645

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	3075	3075	6.18	70.56	0.71	0.83
2	A₁	2979	2979	11.34	311.81	0.00	0.01
3	A₁	1435	1435	4.64	7.81	0.73	0.84
4	A₁	1364	1364	6.97	1.41	0.14	0.25
5	A₁	1133	1133	35.66	3.63	0.36	0.53
6	A₁	892	892	10.22	5.25	0.67	0.80
7	A₁	545	545	15.31	20.25	0.02	0.03
8	A₁	352	352	1.11	2.72	0.23	0.38
9	A₁	245	245	1.02	2.73	0.64	0.78
10	A₂	3048	3048	0.00	17.19	0.75	0.86
11	A₂	1424	1424	0.00	9.42	0.75	0.86
12	A₂	982	982	0.00	0.04	0.75	0.86
13	A₂	273	273	0.00	1.37	0.75	0.86
14	A₂	257	257	0.00	0.04	0.75	0.86
15	B₁	3053	3053	16.81	122.87	0.75	0.86
16	B₁	1447	1447	6.02	0.17	0.75	0.86
17	B₁	1087	1087	77.78	3.77	0.75	0.86
18	B₁	609	609	96.75	8.86	0.75	0.86
19	B₁	349	349	4.84	1.48	0.75	0.86
20	B₁	287	287	0.00	0.00	0.75	0.86
21	B₂	3074	3074	3.60	32.15	0.75	0.86
22	B₂	2974	2974	3.70	7.61	0.75	0.86
23	B₂	1419	1419	4.31	0.09	0.75	0.86
24	B₂	1348	1348	19.14	0.80	0.75	0.86
25	B₂	1174	1174	7.87	1.71	0.75	0.86
26	B₂	915	915	0.03	0.59	0.75	0.86
27	B₂	377	377	2.38	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
Cl2	1.470	0.000	-0.720
Cl3	-1.470	0.000	-0.720
C4	0.000	1.273	1.175
C5	0.000	-1.273	1.175
H6	0.000	2.159	0.530
H7	0.000	-2.159	0.530
H8	-0.895	1.297	1.811
H9	0.895	1.297	1.811
H10	0.895	-1.297	1.811
H11	-0.895	-1.297	1.811

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8163	1.8163	1.5185	1.5185	2.1664	2.1664	2.1506	2.1506	2.1506	2.1506
Cl2	1.8163		2.9390	2.7149	2.7149	2.8951	2.8951	3.6985	2.9018	2.9018	3.6985
Cl3	1.8163	2.9390		2.7149	2.7149	2.8951	2.8951	2.9018	3.6985	3.6985	2.9018
C4	1.5185	2.7149	2.7149		2.5468	1.0953	3.4922	1.0983	1.0983	2.7948	2.7948
C5	1.5185	2.7149	2.7149	2.5468		3.4922	1.0953	2.7948	2.7948	1.0983	1.0983
H6	2.1664	2.8951	2.8951	1.0953	3.4922		4.3174	1.7851	1.7851	3.7924	3.7924
H7	2.1664	2.8951	2.8951	3.4922	1.0953	4.3174		3.7924	3.7924	1.7851	1.7851
H8	2.1506	3.6985	2.9018	1.0983	2.7948	1.7851	3.7924		1.7891	3.1505	2.5933
H9	2.1506	2.9018	3.6985	1.0983	2.7948	1.7851	3.7924	1.7891		2.5933	3.1505
H10	2.1506	2.9018	3.6985	2.7948	1.0983	3.7924	1.7851	3.1505	2.5933		1.7891
H11	2.1506	3.6985	2.9018	2.7948	1.0983	3.7924	1.7851	2.5933	3.1505	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.919	C1	C4	H8	109.487
C1	C4	H9	109.487	C1	C5	H7	110.919
C1	C5	H10	109.487	C1	C5	H11	109.487
Cl2	C1	Cl3	108.008	Cl2	C1	C4	108.673
Cl2	C1	C5	108.673	Cl3	C1	C4	108.673
Cl3	C1	C5	108.673	C4	C1	C5	113.984
H6	C4	H8	108.926	H6	C4	H9	108.926
H7	C5	H10	108.926	H7	C5	H11	108.926
H8	C4	H9	109.066	H10	C5	H11	109.066

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.071
2	Cl	-0.305
3	Cl	-0.305
4	C	-0.084
5	C	-0.084
6	H	0.139
7	H	0.139
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.143

<r²>	188.945
(<r²>)^1/2	13.746

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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