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	hartrees
Energy at 0K	-1038.283708
Energy at 298.15K
HF Energy	-1038.283708
Nuclear repulsion energy	295.123114

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	3174	3174	6.57	68.10	0.74	0.85
2	A₁	3067	3067	10.85	204.61	0.01	0.01
3	A₁	1493	1493	2.74	20.41	0.75	0.86
4	A₁	1429	1429	6.06	2.14	0.35	0.52
5	A₁	1191	1191	35.45	1.16	0.19	0.32
6	A₁	939	939	9.63	6.55	0.74	0.85
7	A₁	579	579	15.81	14.96	0.03	0.05
8	A₁	370	370	0.78	1.92	0.27	0.42
9	A₁	258	258	1.28	2.91	0.65	0.79
10	A₂	3149	3149	0.00	10.20	0.75	0.86
11	A₂	1481	1481	0.00	20.89	0.75	0.86
12	A₂	1030	1030	0.00	1.80	0.75	0.86
13	A₂	285	285	0.00	1.11	0.75	0.86
14	A₂	267	267	0.00	0.00	0.75	0.86
15	B₁	3155	3155	16.89	116.40	0.75	0.86
16	B₁	1505	1505	5.90	0.01	0.75	0.86
17	B₁	1148	1148	85.88	1.01	0.75	0.86
18	B₁	691	691	90.92	11.05	0.75	0.86
19	B₁	366	366	2.84	1.19	0.75	0.86
20	B₁	303	303	0.01	0.00	0.75	0.86
21	B₂	3172	3172	3.70	33.09	0.75	0.86
22	B₂	3063	3063	4.82	0.93	0.75	0.86
23	B₂	1478	1478	3.99	0.05	0.75	0.86
24	B₂	1413	1413	14.21	2.96	0.75	0.86
25	B₂	1223	1223	6.41	0.51	0.75	0.86
26	B₂	958	958	0.03	1.84	0.75	0.86
27	B₂	395	395	3.06	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
Cl2	1.459	0.000	-0.719
Cl3	-1.459	0.000	-0.719
C4	0.000	1.270	1.175
C5	0.000	-1.270	1.175
H6	0.000	2.154	0.537
H7	0.000	-2.154	0.537
H8	-0.890	1.287	1.809
H9	0.890	1.287	1.809
H10	0.890	-1.287	1.809
H11	-0.890	-1.287	1.809

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8039	1.8039	1.5192	1.5192	2.1632	2.1632	2.1456	2.1456	2.1456	2.1456
Cl2	1.8039		2.9187	2.7076	2.7076	2.8895	2.8895	3.6837	2.8935	2.8935	3.6837
Cl3	1.8039	2.9187		2.7076	2.7076	2.8895	2.8895	2.8935	3.6837	3.6837	2.8935
C4	1.5192	2.7076	2.7076		2.5396	1.0906	3.4830	1.0932	1.0932	2.7803	2.7803
C5	1.5192	2.7076	2.7076	2.5396		3.4830	1.0906	2.7803	2.7803	1.0932	1.0932
H6	2.1632	2.8895	2.8895	1.0906	3.4830		4.3085	1.7787	1.7787	3.7750	3.7750
H7	2.1632	2.8895	2.8895	3.4830	1.0906	4.3085		3.7750	3.7750	1.7787	1.7787
H8	2.1456	3.6837	2.8935	1.0932	2.7803	1.7787	3.7750		1.7808	3.1294	2.5733
H9	2.1456	2.8935	3.6837	1.0932	2.7803	1.7787	3.7750	1.7808		2.5733	3.1294
H10	2.1456	2.8935	3.6837	2.7803	1.0932	3.7750	1.7787	3.1294	2.5733		1.7808
H11	2.1456	3.6837	2.8935	2.7803	1.0932	3.7750	1.7787	2.5733	3.1294	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.895	C1	C4	H8	109.347
C1	C4	H9	109.347	C1	C5	H7	110.895
C1	C5	H10	109.347	C1	C5	H11	109.347
Cl2	C1	Cl3	107.994	Cl2	C1	C4	108.828
Cl2	C1	C5	108.828	Cl3	C1	C4	108.828
Cl3	C1	C5	108.828	C4	C1	C5	113.402
H6	C4	H8	109.074	H6	C4	H9	109.074
H7	C5	H10	109.074	H7	C5	H11	109.074
H8	C4	H9	109.078	H10	C5	H11	109.078

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.137
2	Cl	-0.143
3	Cl	-0.143
4	C	-0.422
5	C	-0.422
6	H	0.175
7	H	0.175
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161

<r²>	186.960
(<r²>)^1/2	13.673

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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