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	hartrees
Energy at 0K	-1038.455085
Energy at 298.15K
HF Energy	-1038.455085
Nuclear repulsion energy	293.634768

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	3137	3032	7.60	72.79	0.70	0.83
2	A₁	3047	2945	13.12	280.65	0.01	0.01
3	A₁	1490	1440	3.48	10.43	0.74	0.85
4	A₁	1426	1378	5.00	0.86	0.32	0.48
5	A₁	1179	1140	35.21	1.74	0.38	0.55
6	A₁	911	880	11.79	5.85	0.72	0.84
7	A₁	550	531	16.79	15.37	0.03	0.05
8	A₁	361	349	1.34	2.89	0.31	0.47
9	A₁	249	241	1.00	3.91	0.63	0.77
10	A₂	3107	3004	0.00	15.59	0.75	0.86
11	A₂	1480	1431	0.00	13.04	0.75	0.86
12	A₂	1027	993	0.00	0.50	0.75	0.86
13	A₂	280	271	0.00	1.72	0.75	0.86
14	A₂	261	252	0.00	0.00	0.75	0.86
15	B₁	3113	3010	21.23	129.17	0.75	0.86
16	B₁	1501	1451	5.06	0.13	0.75	0.86
17	B₁	1135	1097	78.25	3.44	0.75	0.86
18	B₁	621	601	99.04	11.82	0.75	0.86
19	B₁	357	345	5.35	2.19	0.75	0.86
20	B₁	292	283	0.00	0.01	0.75	0.86
21	B₂	3135	3031	5.16	36.14	0.75	0.86
22	B₂	3042	2941	4.04	4.07	0.75	0.86
23	B₂	1475	1426	4.10	0.06	0.75	0.86
24	B₂	1410	1363	14.20	1.41	0.75	0.86
25	B₂	1206	1166	7.88	0.63	0.75	0.86
26	B₂	951	920	0.06	0.91	0.75	0.86
27	B₂	387	374	2.87	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.351
Cl2	1.474	0.000	-0.722
Cl3	-1.474	0.000	-0.722
C4	0.000	1.272	1.177
C5	0.000	-1.272	1.177
H6	0.000	2.150	0.536
H7	0.000	-2.150	0.536
H8	-0.888	1.295	1.809
H9	0.888	1.295	1.809
H10	0.888	-1.295	1.809
H11	-0.888	-1.295	1.809

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8234	1.8234	1.5158	1.5158	2.1578	2.1578	2.1421	2.1421	2.1421	2.1421
Cl2	1.8234		2.9485	2.7191	2.7191	2.8945	2.8945	3.6957	2.9025	2.9025	3.6957
Cl3	1.8234	2.9485		2.7191	2.7191	2.8945	2.8945	2.9025	3.6957	3.6957	2.9025
C4	1.5158	2.7191	2.7191		2.5431	1.0868	3.4808	1.0899	1.0899	2.7882	2.7882
C5	1.5158	2.7191	2.7191	2.5431		3.4808	1.0868	2.7882	2.7882	1.0899	1.0899
H6	2.1578	2.8945	2.8945	1.0868	3.4808		4.2997	1.7713	1.7713	3.7780	3.7780
H7	2.1578	2.8945	2.8945	3.4808	1.0868	4.2997		3.7780	3.7780	1.7713	1.7713
H8	2.1421	3.6957	2.9025	1.0899	2.7882	1.7713	3.7780		1.7750	3.1398	2.5899
H9	2.1421	2.9025	3.6957	1.0899	2.7882	1.7713	3.7780	1.7750		2.5899	3.1398
H10	2.1421	2.9025	3.6957	2.7882	1.0899	3.7780	1.7713	3.1398	2.5899		1.7750
H11	2.1421	3.6957	2.9025	2.7882	1.0899	3.7780	1.7713	2.5899	3.1398	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.932	C1	C4	H8	109.499
C1	C4	H9	109.499	C1	C5	H7	110.932
C1	C5	H10	109.499	C1	C5	H11	109.499
Cl2	C1	Cl3	107.903	Cl2	C1	C4	108.685
Cl2	C1	C5	108.685	Cl3	C1	C4	108.685
Cl3	C1	C5	108.685	C4	C1	C5	114.034
H6	C4	H8	108.924	H6	C4	H9	108.924
H7	C5	H10	108.924	H7	C5	H11	108.924
H8	C4	H9	109.032	H10	C5	H11	109.032

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.090
2	Cl	-0.140
3	Cl	-0.140
4	C	-0.244
5	C	-0.244
6	H	0.123
7	H	0.123
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.108

<r²>	189.220
(<r²>)^1/2	13.756

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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