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	hartrees
Energy at 0K	-1038.038579
Energy at 298.15K
HF Energy	-1037.740644
Nuclear repulsion energy	295.290583

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	3167	3167	7.37	68.51	0.72	0.84
2	A₁	3070	3070	12.47	280.14	0.00	0.01
3	A₁	1501	1501	3.72	9.80	0.74	0.85
4	A₁	1432	1432	4.91	0.30	0.41	0.58
5	A₁	1188	1188	30.57	1.78	0.49	0.65
6	A₁	930	930	9.91	6.32	0.69	0.81
7	A₁	564	564	15.03	14.85	0.03	0.06
8	A₁	364	364	0.77	2.12	0.33	0.50
9	A₁	255	255	1.01	3.28	0.64	0.78
10	A₂	3141	3141	0.00	13.01	0.75	0.86
11	A₂	1490	1490	0.00	11.23	0.75	0.86
12	A₂	1033	1033	0.00	0.73	0.75	0.86
13	A₂	284	284	0.00	1.44	0.75	0.86
14	A₂	266	266	0.00	0.03	0.75	0.86
15	B₁	3147	3147	18.82	114.72	0.75	0.86
16	B₁	1511	1511	5.23	0.12	0.75	0.86
17	B₁	1144	1144	71.93	3.21	0.75	0.86
18	B₁	658	658	89.91	12.12	0.75	0.86
19	B₁	361	361	3.24	1.64	0.75	0.86
20	B₁	300	300	0.00	0.01	0.75	0.86
21	B₂	3165	3165	4.69	33.12	0.75	0.86
22	B₂	3066	3066	4.57	2.38	0.75	0.86
23	B₂	1487	1487	4.16	0.09	0.75	0.86
24	B₂	1416	1416	13.56	0.54	0.75	0.86
25	B₂	1218	1218	5.78	1.34	0.75	0.86
26	B₂	958	958	0.02	1.09	0.75	0.86
27	B₂	390	390	2.67	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.342
Cl2	1.463	0.000	-0.717
Cl3	-1.463	0.000	-0.717
C4	0.000	1.268	1.172
C5	0.000	-1.268	1.172
H6	0.000	2.145	0.533
H7	0.000	-2.145	0.533
H8	-0.887	1.287	1.802
H9	0.887	1.287	1.802
H10	0.887	-1.287	1.802
H11	-0.887	-1.287	1.802

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8061	1.8061	1.5152	1.5152	2.1539	2.1539	2.1390	2.1390	2.1390	2.1390
Cl2	1.8061		2.9257	2.7048	2.7048	2.8820	2.8820	3.6779	2.8870	2.8870	3.6779
Cl3	1.8061	2.9257		2.7048	2.7048	2.8820	2.8820	2.8870	3.6779	3.6779	2.8870
C4	1.5152	2.7048	2.7048		2.5351	1.0858	3.4723	1.0886	1.0886	2.7765	2.7765
C5	1.5152	2.7048	2.7048	2.5351		3.4723	1.0858	2.7765	2.7765	1.0886	1.0886
H6	2.1539	2.8820	2.8820	1.0858	3.4723		4.2909	1.7708	1.7708	3.7654	3.7654
H7	2.1539	2.8820	2.8820	3.4723	1.0858	4.2909		3.7654	3.7654	1.7708	1.7708
H8	2.1390	3.6779	2.8870	1.0886	2.7765	1.7708	3.7654		1.7748	3.1261	2.5734
H9	2.1390	2.8870	3.6779	1.0886	2.7765	1.7708	3.7654	1.7748		2.5734	3.1261
H10	2.1390	2.8870	3.6779	2.7765	1.0886	3.7654	1.7708	3.1261	2.5734		1.7748
H11	2.1390	3.6779	2.8870	2.7765	1.0886	3.7654	1.7708	2.5734	3.1261	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.726	C1	C4	H8	109.382
C1	C4	H9	109.382	C1	C5	H7	110.726
C1	C5	H10	109.382	C1	C5	H11	109.382
Cl2	C1	Cl3	108.184	Cl2	C1	C4	108.742
Cl2	C1	C5	108.742	Cl3	C1	C4	108.742
Cl3	C1	C5	108.742	C4	C1	C5	113.561
H6	C4	H8	109.056	H6	C4	H9	109.056
H7	C5	H10	109.056	H7	C5	H11	109.056
H8	C4	H9	109.217	H10	C5	H11	109.217

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

using model chemistry: B2PLYP/Def2TZVPP

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	0.193
2	Cl	-0.137
3	Cl	-0.137
4	C	-0.259
5	C	-0.259
6	H	0.113
7	H	0.113
8	H	0.093
9	H	0.093
10	H	0.093
11	H	0.093

<r²>	187.396
(<r²>)^1/2	13.689

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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