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	hartrees
Energy at 0K	-1038.409522
Energy at 298.15K
HF Energy	-1038.409522
Nuclear repulsion energy	292.851604

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	3097	3050	8.86	71.84	0.70	0.83
2	A₁	3001	2955	16.02	326.43	0.00	0.01
3	A₁	1459	1437	3.34	7.74	0.72	0.84
4	A₁	1392	1371	4.55	1.46	0.12	0.21
5	A₁	1151	1134	34.69	3.89	0.30	0.46
6	A₁	887	874	13.05	5.75	0.70	0.82
7	A₁	531	523	18.06	22.30	0.02	0.04
8	A₁	356	351	1.85	3.78	0.18	0.31
9	A₁	244	241	0.85	2.94	0.58	0.74
10	A₂	3066	3019	0.00	17.65	0.75	0.86
11	A₂	1450	1427	0.00	9.29	0.75	0.86
12	A₂	1005	990	0.00	0.05	0.75	0.86
13	A₂	278	274	0.00	1.26	0.75	0.86
14	A₂	262	258	0.00	0.05	0.75	0.86
15	B₁	3073	3026	23.51	127.02	0.75	0.86
16	B₁	1472	1450	4.41	0.21	0.75	0.86
17	B₁	1107	1090	76.56	4.19	0.75	0.86
18	B₁	579	570	110.08	9.91	0.75	0.86
19	B₁	351	346	8.39	2.12	0.75	0.86
20	B₁	295	291	0.00	0.00	0.75	0.86
21	B₂	3096	3048	6.04	32.27	0.75	0.86
22	B₂	2996	2950	5.59	7.34	0.75	0.86
23	B₂	1444	1422	3.65	0.07	0.75	0.86
24	B₂	1376	1355	14.16	0.81	0.75	0.86
25	B₂	1182	1164	8.77	1.52	0.75	0.86
26	B₂	930	916	0.22	0.67	0.75	0.86
27	B₂	382	377	2.68	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.354
Cl2	1.480	0.000	-0.723
Cl3	-1.480	0.000	-0.723
C4	0.000	1.274	1.178
C5	0.000	-1.274	1.178
H6	0.000	2.154	0.534
H7	0.000	-2.154	0.534
H8	-0.891	1.294	1.811
H9	0.891	1.294	1.811
H10	0.891	-1.294	1.811
H11	-0.891	-1.294	1.811

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8301	1.8301	1.5173	1.5173	2.1617	2.1617	2.1433	2.1433	2.1433	2.1433
Cl2	1.8301		2.9605	2.7250	2.7250	2.9001	2.9001	3.7040	2.9055	2.9055	3.7040
Cl3	1.8301	2.9605		2.7250	2.7250	2.9001	2.9001	2.9055	3.7040	3.7040	2.9055
C4	1.5173	2.7250	2.7250		2.5478	1.0906	3.4880	1.0938	1.0938	2.7909	2.7909
C5	1.5173	2.7250	2.7250	2.5478		3.4880	1.0906	2.7909	2.7909	1.0938	1.0938
H6	2.1617	2.9001	2.9001	1.0906	3.4880		4.3083	1.7794	1.7794	3.7835	3.7835
H7	2.1617	2.9001	2.9001	3.4880	1.0906	4.3083		3.7835	3.7835	1.7794	1.7794
H8	2.1433	3.7040	2.9055	1.0938	2.7909	1.7794	3.7835		1.7827	3.1423	2.5877
H9	2.1433	2.9055	3.7040	1.0938	2.7909	1.7794	3.7835	1.7827		2.5877	3.1423
H10	2.1433	2.9055	3.7040	2.7909	1.0938	3.7835	1.7794	3.1423	2.5877		1.7827
H11	2.1433	3.7040	2.9055	2.7909	1.0938	3.7835	1.7794	2.5877	3.1423	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.914	C1	C4	H8	109.268
C1	C4	H9	109.268	C1	C5	H7	110.914
C1	C5	H10	109.268	C1	C5	H11	109.268
Cl2	C1	Cl3	107.967	Cl2	C1	C4	108.629
Cl2	C1	C5	108.629	Cl3	C1	C4	108.629
Cl3	C1	C5	108.629	C4	C1	C5	114.191
H6	C4	H8	109.102	H6	C4	H9	109.102
H7	C5	H10	109.102	H7	C5	H11	109.102
H8	C4	H9	109.162	H10	C5	H11	109.162

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

using model chemistry: B97D3/aug-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	1.068
2	Cl	-0.518
3	Cl	-0.518
4	C	-0.560
5	C	-0.560
6	H	0.218
7	H	0.218
8	H	0.163
9	H	0.163
10	H	0.163
11	H	0.163

<r²>	190.046
(<r²>)^1/2	13.786

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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