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	hartrees
Energy at 0K	-1033.298782
Energy at 298.15K
HF Energy	-1033.298782
Nuclear repulsion energy	287.226268

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	3165	3054	2.34	69.73	0.71	0.83
2	A₁	3072	2964	6.46	213.21	0.01	0.02
3	A₁	1549	1495	2.56	29.84	0.75	0.86
4	A₁	1477	1425	8.57	4.88	0.32	0.48
5	A₁	1218	1175	51.77	2.55	0.03	0.06
6	A₁	911	879	15.25	8.38	0.66	0.79
7	A₁	522	503	22.82	18.54	0.05	0.09
8	A₁	357	345	2.20	3.72	0.30	0.46
9	A₁	234	226	1.62	6.53	0.66	0.79
10	A₂	3133	3023	0.00	13.88	0.75	0.86
11	A₂	1538	1484	0.00	33.94	0.75	0.86
12	A₂	1065	1028	0.00	2.70	0.75	0.86
13	A₂	279	269	0.00	1.84	0.75	0.86
14	A₂	274	264	0.00	0.31	0.75	0.86
15	B₁	3139	3029	9.27	134.78	0.75	0.86
16	B₁	1560	1505	10.52	0.02	0.75	0.86
17	B₁	1177	1136	112.89	1.98	0.75	0.86
18	B₁	615	594	114.78	16.77	0.75	0.86
19	B₁	350	337	4.20	3.03	0.75	0.86
20	B₁	298	288	0.02	0.00	0.75	0.86
21	B₂	3164	3053	2.84	36.60	0.75	0.86
22	B₂	3067	2959	0.72	3.92	0.75	0.86
23	B₂	1533	1479	7.48	0.08	0.75	0.86
24	B₂	1464	1413	25.42	8.82	0.75	0.86
25	B₂	1228	1185	20.24	1.43	0.75	0.86
26	B₂	986	951	0.00	0.55	0.75	0.86
27	B₂	371	358	4.65	2.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.391
Cl2	1.526	0.000	-0.737
Cl3	-1.526	0.000	-0.737
C4	0.000	1.284	1.194
C5	0.000	-1.284	1.194
H6	0.000	2.153	0.534
H7	0.000	-2.153	0.534
H8	-0.893	1.313	1.826
H9	0.893	1.313	1.826
H10	0.893	-1.313	1.826
H11	-0.893	-1.313	1.826

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8974	1.8974	1.5146	1.5146	2.1574	2.1574	2.1407	2.1407	2.1407	2.1407
Cl2	1.8974		3.0521	2.7760	2.7760	2.9287	2.9287	3.7612	2.9485	2.9485	3.7612
Cl3	1.8974	3.0521		2.7760	2.7760	2.9287	2.9287	2.9485	3.7612	3.7612	2.9485
C4	1.5146	2.7760	2.7760		2.5677	1.0913	3.4993	1.0947	1.0947	2.8178	2.8178
C5	1.5146	2.7760	2.7760	2.5677		3.4993	1.0913	2.8178	2.8178	1.0947	1.0947
H6	2.1574	2.9287	2.9287	1.0913	3.4993		4.3052	1.7815	1.7815	3.8050	3.8050
H7	2.1574	2.9287	2.9287	3.4993	1.0913	4.3052		3.8050	3.8050	1.7815	1.7815
H8	2.1407	3.7612	2.9485	1.0947	2.8178	1.7815	3.8050		1.7867	3.1759	2.6257
H9	2.1407	2.9485	3.7612	1.0947	2.8178	1.7815	3.8050	1.7867		2.6257	3.1759
H10	2.1407	2.9485	3.7612	2.8178	1.0947	3.8050	1.7815	3.1759	2.6257		1.7867
H11	2.1407	3.7612	2.9485	2.8178	1.0947	3.8050	1.7815	2.6257	3.1759	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.711	C1	C4	H8	109.195
C1	C4	H9	109.195	C1	C5	H7	110.711
C1	C5	H10	109.195	C1	C5	H11	109.195
Cl2	C1	Cl3	107.083	Cl2	C1	C4	108.379
Cl2	C1	C5	108.379	Cl3	C1	C4	108.379
Cl3	C1	C5	108.379	C4	C1	C5	115.908
H6	C4	H8	109.166	H6	C4	H9	109.166
H7	C5	H10	109.166	H7	C5	H11	109.166
H8	C4	H9	109.390	H10	C5	H11	109.390

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.421
2	Cl	0.021
3	Cl	0.021
4	C	-0.507
5	C	-0.507
6	H	0.243
7	H	0.243
8	H	0.227
9	H	0.227
10	H	0.227
11	H	0.227

<r²>	197.017
(<r²>)^1/2	14.036

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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