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	hartrees
Energy at 0K	-1038.335820
Energy at 298.15K
HF Energy	-1038.335820
Nuclear repulsion energy	296.074805

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	3172	3029	4.69	65.70	0.73	0.84
2	A₁	3076	2938	9.22	266.74	0.00	0.01
3	A₁	1493	1426	3.66	9.71	0.74	0.85
4	A₁	1425	1361	5.77	0.43	0.51	0.67
5	A₁	1191	1137	32.94	1.75	0.52	0.68
6	A₁	946	904	8.31	6.09	0.68	0.81
7	A₁	578	552	15.32	15.13	0.03	0.05
8	A₁	370	353	0.64	2.28	0.36	0.53
9	A₁	257	246	1.07	3.61	0.65	0.79
10	A₂	3149	3008	0.00	11.98	0.75	0.86
11	A₂	1481	1415	0.00	11.73	0.75	0.86
12	A₂	1033	987	0.00	0.59	0.75	0.86
13	A₂	288	275	0.00	1.66	0.75	0.86
14	A₂	272	259	0.00	0.03	0.75	0.86
15	B₁	3154	3013	13.09	112.49	0.75	0.86
16	B₁	1503	1436	5.23	0.03	0.75	0.86
17	B₁	1147	1095	78.52	3.30	0.75	0.86
18	B₁	685	654	89.17	11.59	0.75	0.86
19	B₁	367	351	2.53	1.73	0.75	0.86
20	B₁	311	297	0.00	0.01	0.75	0.86
21	B₂	3170	3028	2.80	32.15	0.75	0.86
22	B₂	3072	2934	2.99	1.85	0.75	0.86
23	B₂	1478	1412	3.77	0.03	0.75	0.86
24	B₂	1409	1346	14.96	0.80	0.75	0.86
25	B₂	1231	1176	4.65	1.26	0.75	0.86
26	B₂	963	920	0.01	1.07	0.75	0.86
27	B₂	393	375	2.74	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
Cl2	1.457	0.000	-0.716
Cl3	-1.457	0.000	-0.716
C4	0.000	1.264	1.171
C5	0.000	-1.264	1.171
H6	0.000	2.142	0.530
H7	0.000	-2.142	0.530
H8	-0.889	1.280	1.800
H9	0.889	1.280	1.800
H10	0.889	-1.280	1.800
H11	-0.889	-1.280	1.800

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7994	1.7994	1.5128	1.5128	2.1509	2.1509	2.1357	2.1357	2.1357	2.1357
Cl2	1.7994		2.9138	2.6983	2.6983	2.8750	2.8750	3.6706	2.8799	2.8799	3.6706
Cl3	1.7994	2.9138		2.6983	2.6983	2.8750	2.8750	2.8799	3.6706	3.6706	2.8799
C4	1.5128	2.6983	2.6983		2.5289	1.0869	3.4666	1.0895	1.0895	2.7678	2.7678
C5	1.5128	2.6983	2.6983	2.5289		3.4666	1.0869	2.7678	2.7678	1.0895	1.0895
H6	2.1509	2.8750	2.8750	1.0869	3.4666		4.2850	1.7742	1.7742	3.7573	3.7573
H7	2.1509	2.8750	2.8750	3.4666	1.0869	4.2850		3.7573	3.7573	1.7742	1.7742
H8	2.1357	3.6706	2.8799	1.0895	2.7678	1.7742	3.7573		1.7776	3.1166	2.5600
H9	2.1357	2.8799	3.6706	1.0895	2.7678	1.7742	3.7573	1.7776		2.5600	3.1166
H10	2.1357	2.8799	3.6706	2.7678	1.0895	3.7573	1.7742	3.1166	2.5600		1.7776
H11	2.1357	3.6706	2.8799	2.7678	1.0895	3.7573	1.7742	2.5600	3.1166	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.590	C1	C4	H8	109.228
C1	C4	H9	109.228	C1	C5	H7	110.590
C1	C5	H10	109.228	C1	C5	H11	109.228
Cl2	C1	Cl3	108.121	Cl2	C1	C4	108.798
Cl2	C1	C5	108.798	Cl3	C1	C4	108.798
Cl3	C1	C5	108.798	C4	C1	C5	113.403
H6	C4	H8	109.220	H6	C4	H9	109.220
H7	C5	H10	109.220	H7	C5	H11	109.220
H8	C4	H9	109.336	H10	C5	H11	109.336

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

using model chemistry: M06-2X/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	-0.017
2	Cl	-0.092
3	Cl	-0.092
4	C	-0.333
5	C	-0.333
6	H	0.156
7	H	0.156
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139

<r²>	186.397
(<r²>)^1/2	13.653

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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