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	hartrees
Energy at 0K	-1038.161626
Energy at 298.15K
HF Energy	-1038.161626
Nuclear repulsion energy	283.268495

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	3097	3073	5.90	79.04	0.69	0.82
2	A₁	2989	2967	12.75	265.68	0.01	0.02
3	A₁	1490	1478	1.89	29.87	0.75	0.86
4	A₁	1429	1418	5.23	7.05	0.25	0.39
5	A₁	1175	1166	52.59	2.84	0.00	0.01
6	A₁	877	870	16.39	8.24	0.64	0.78
7	A₁	494	490	25.90	19.53	0.04	0.09
8	A₁	345	342	3.74	5.54	0.25	0.39
9	A₁	223	221	1.22	7.14	0.62	0.77
10	A₂	3054	3031	0.00	18.94	0.75	0.86
11	A₂	1485	1474	0.00	34.72	0.75	0.86
12	A₂	1022	1015	0.00	3.40	0.75	0.86
13	A₂	266	264	0.00	2.18	0.75	0.86
14	A₂	254	252	0.00	0.03	0.75	0.86
15	B₁	3061	3038	20.58	157.44	0.75	0.86
16	B₁	1503	1491	10.00	0.20	0.75	0.86
17	B₁	1132	1123	102.82	1.40	0.75	0.86
18	B₁	532	528	125.34	14.44	0.75	0.86
19	B₁	340	337	10.64	4.51	0.75	0.86
20	B₁	280	278	0.01	0.00	0.75	0.86
21	B₂	3095	3072	6.19	40.60	0.75	0.86
22	B₂	2984	2961	2.16	7.98	0.75	0.86
23	B₂	1475	1464	6.77	0.12	0.75	0.86
24	B₂	1416	1405	17.12	11.15	0.75	0.86
25	B₂	1201	1192	22.89	2.02	0.75	0.86
26	B₂	951	944	0.17	0.56	0.75	0.86
27	B₂	361	359	5.28	2.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.404
Cl2	1.553	0.000	-0.747
Cl3	-1.553	0.000	-0.747
C4	0.000	1.297	1.207
C5	0.000	-1.297	1.207
H6	0.000	2.176	0.548
H7	0.000	-2.176	0.548
H8	-0.897	1.332	1.847
H9	0.897	1.332	1.847
H10	0.897	-1.332	1.847
H11	-0.897	-1.332	1.847

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9330	1.9330	1.5256	1.5256	2.1805	2.1805	2.1593	2.1593	2.1593	2.1593
Cl2	1.9330		3.1060	2.8130	2.8130	2.9705	2.9705	3.8090	2.9891	2.9891	3.8090
Cl3	1.9330	3.1060		2.8130	2.8130	2.9705	2.9705	2.9891	3.8090	3.8090	2.9891
C4	1.5256	2.8130	2.8130		2.5939	1.0983	3.5346	1.1027	1.1027	2.8505	2.8505
C5	1.5256	2.8130	2.8130	2.5939		3.5346	1.0983	2.8505	2.8505	1.1027	1.1027
H6	2.1805	2.9705	2.9705	1.0983	3.5346		4.3515	1.7901	1.7901	3.8465	3.8465
H7	2.1805	2.9705	2.9705	3.5346	1.0983	4.3515		3.8465	3.8465	1.7901	1.7901
H8	2.1593	3.8090	2.9891	1.1027	2.8505	1.7901	3.8465		1.7945	3.2118	2.6638
H9	2.1593	2.9891	3.8090	1.1027	2.8505	1.7901	3.8465	1.7945		2.6638	3.2118
H10	2.1593	2.9891	3.8090	2.8505	1.1027	3.8465	1.7901	3.2118	2.6638		1.7945
H11	2.1593	3.8090	2.9891	2.8505	1.1027	3.8465	1.7901	2.6638	3.2118	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.369	C1	C4	H8	109.427
C1	C4	H9	109.427	C1	C5	H7	111.369
C1	C5	H10	109.427	C1	C5	H11	109.427
Cl2	C1	Cl3	106.913	Cl2	C1	C4	108.272
Cl2	C1	C5	108.272	Cl3	C1	C4	108.272
Cl3	C1	C5	108.272	C4	C1	C5	116.455
H6	C4	H8	108.835	H6	C4	H9	108.835
H7	C5	H10	108.835	H7	C5	H11	108.835
H8	C4	H9	108.908	H10	C5	H11	108.908

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.280
2	Cl	-0.019
3	Cl	-0.019
4	C	-0.329
5	C	-0.329
6	H	0.174
7	H	0.174
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.157

<r²>	201.830
(<r²>)^1/2	14.207

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

using model chemistry: BLYP/6-31G

States and conformations

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