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	hartrees
Energy at 0K	-1037.952363
Energy at 298.15K
HF Energy	-1037.696177
Nuclear repulsion energy	293.276070

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	3176	3056	7.24	65.34	0.72	0.84
2	A₁	3069	2953	13.04	305.14	0.00	0.01
3	A₁	1477	1421	3.63	7.78	0.74	0.85
4	A₁	1412	1358	5.69	0.74	0.21	0.35
5	A₁	1178	1134	33.39	4.10	0.43	0.60
6	A₁	931	896	8.80	6.63	0.66	0.79
7	A₁	561	540	15.75	21.75	0.02	0.04
8	A₁	367	353	0.98	2.85	0.22	0.36
9	A₁	254	244	0.99	2.73	0.62	0.77
10	A₂	3147	3029	0.00	13.71	0.75	0.86
11	A₂	1467	1412	0.00	8.90	0.75	0.86
12	A₂	1018	980	0.00	0.15	0.75	0.86
13	A₂	285	275	0.00	1.27	0.75	0.86
14	A₂	264	254	0.00	0.01	0.75	0.86
15	B₁	3154	3035	18.54	113.58	0.75	0.86
16	B₁	1490	1434	5.05	0.09	0.75	0.86
17	B₁	1128	1085	79.17	4.79	0.75	0.86
18	B₁	648	624	95.97	12.16	0.75	0.86
19	B₁	363	350	3.90	1.71	0.75	0.86
20	B₁	301	289	0.01	0.00	0.75	0.86
21	B₂	3175	3055	4.36	30.14	0.75	0.86
22	B₂	3065	2949	4.03	4.02	0.75	0.86
23	B₂	1463	1408	3.42	0.04	0.75	0.86
24	B₂	1397	1344	15.61	0.21	0.75	0.86
25	B₂	1224	1178	4.79	2.27	0.75	0.86
26	B₂	951	915	0.00	0.91	0.75	0.86
27	B₂	392	377	2.73	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.352
Cl2	1.474	0.000	-0.722
Cl3	-1.474	0.000	-0.722
C4	0.000	1.275	1.178
C5	0.000	-1.275	1.178
H6	0.000	2.157	0.530
H7	0.000	-2.157	0.530
H8	-0.895	1.294	1.813
H9	0.895	1.294	1.813
H10	0.895	-1.294	1.813
H11	-0.895	-1.294	1.813

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8234	1.8234	1.5195	1.5195	2.1644	2.1644	2.1475	2.1475	2.1475	2.1475
Cl2	1.8234		2.9472	2.7220	2.7220	2.8972	2.8972	3.7032	2.9046	2.9046	3.7032
Cl3	1.8234	2.9472		2.7220	2.7220	2.8972	2.8972	2.9046	3.7032	3.7032	2.9046
C4	1.5195	2.7220	2.7220		2.5496	1.0945	3.4924	1.0974	1.0974	2.7937	2.7937
C5	1.5195	2.7220	2.7220	2.5496		3.4924	1.0945	2.7937	2.7937	1.0974	1.0974
H6	2.1644	2.8972	2.8972	1.0945	3.4924		4.3140	1.7860	1.7860	3.7891	3.7891
H7	2.1644	2.8972	2.8972	3.4924	1.0945	4.3140		3.7891	3.7891	1.7860	1.7860
H8	2.1475	3.7032	2.9046	1.0974	2.7937	1.7860	3.7891		1.7905	3.1476	2.5887
H9	2.1475	2.9046	3.7032	1.0974	2.7937	1.7860	3.7891	1.7905		2.5887	3.1476
H10	2.1475	2.9046	3.7032	2.7937	1.0974	3.7891	1.7860	3.1476	2.5887		1.7905
H11	2.1475	3.7032	2.9046	2.7937	1.0974	3.7891	1.7860	2.5887	3.1476	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.741	C1	C4	H8	109.240
C1	C4	H9	109.240	C1	C5	H7	110.741
C1	C5	H10	109.240	C1	C5	H11	109.240
Cl2	C1	Cl3	107.834	Cl2	C1	C4	108.692
Cl2	C1	C5	108.692	Cl3	C1	C4	108.692
Cl3	C1	C5	108.692	C4	C1	C5	114.066
H6	C4	H8	109.135	H6	C4	H9	109.135
H7	C5	H10	109.135	H7	C5	H11	109.135
H8	C4	H9	109.330	H10	C5	H11	109.330

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	-1.451
2	Cl	-0.091
3	Cl	-0.091
4	C	1.200
5	C	1.200
6	H	-0.144
7	H	-0.144
8	H	-0.120
9	H	-0.120
10	H	-0.120
11	H	-0.120

<r²>	189.877
(<r²>)^1/2	13.780

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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