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	hartrees
Energy at 0K	-1038.417701
Energy at 298.15K
HF Energy	-1038.417701
Nuclear repulsion energy	292.899430

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	3143	3037	10.14	76.73	0.73	0.84
2	A₁	3054	2951	15.01	246.87	0.01	0.01
3	A₁	1505	1454	3.08	14.60	0.74	0.85
4	A₁	1440	1392	5.71	0.61	0.71	0.83
5	A₁	1187	1147	41.21	2.02	0.21	0.35
6	A₁	916	885	11.46	6.41	0.74	0.85
7	A₁	551	532	19.17	14.31	0.04	0.08
8	A₁	365	353	1.73	3.22	0.44	0.61
9	A₁	255	246	0.67	5.16	0.61	0.76
10	A₂	3114	3009	0.00	16.38	0.75	0.86
11	A₂	1495	1444	0.00	18.44	0.75	0.86
12	A₂	1037	1002	0.00	1.53	0.75	0.86
13	A₂	284	274	0.00	1.76	0.75	0.86
14	A₂	273	264	0.00	0.02	0.75	0.86
15	B₁	3121	3016	27.00	145.50	0.75	0.86
16	B₁	1517	1466	6.55	0.07	0.75	0.86
17	B₁	1144	1106	92.65	3.58	0.75	0.86
18	B₁	622	601	120.50	15.11	0.75	0.86
19	B₁	360	348	5.90	2.59	0.75	0.86
20	B₁	306	296	0.02	0.01	0.75	0.86
21	B₂	3142	3036	7.16	41.69	0.75	0.86
22	B₂	3048	2946	4.88	2.98	0.75	0.86
23	B₂	1489	1439	4.89	0.02	0.75	0.86
24	B₂	1423	1375	15.83	2.33	0.75	0.86
25	B₂	1214	1173	8.55	0.13	0.75	0.86
26	B₂	958	926	0.00	1.30	0.75	0.86
27	B₂	386	373	2.85	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.352
Cl2	1.479	0.000	-0.723
Cl3	-1.479	0.000	-0.723
C4	0.000	1.274	1.178
C5	0.000	-1.274	1.178
H6	0.000	2.156	0.538
H7	0.000	-2.156	0.538
H8	-0.888	1.301	1.813
H9	0.888	1.301	1.813
H10	0.888	-1.301	1.813
H11	-0.888	-1.301	1.813

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8284	1.8284	1.5184	1.5184	2.1639	2.1639	2.1485	2.1485	2.1485	2.1485
Cl2	1.8284		2.9583	2.7246	2.7246	2.9026	2.9026	3.7050	2.9104	2.9104	3.7050
Cl3	1.8284	2.9583		2.7246	2.7246	2.9026	2.9026	2.9104	3.7050	3.7050	2.9104
C4	1.5184	2.7246	2.7246		2.5484	1.0893	3.4893	1.0923	1.0923	2.7975	2.7975
C5	1.5184	2.7246	2.7246	2.5484		3.4893	1.0893	2.7975	2.7975	1.0923	1.0923
H6	2.1639	2.9026	2.9026	1.0893	3.4893		4.3118	1.7732	1.7732	3.7903	3.7903
H7	2.1639	2.9026	2.9026	3.4893	1.0893	4.3118		3.7903	3.7903	1.7732	1.7732
H8	2.1485	3.7050	2.9104	1.0923	2.7975	1.7732	3.7903		1.7768	3.1513	2.6027
H9	2.1485	2.9104	3.7050	1.0923	2.7975	1.7732	3.7903	1.7768		2.6027	3.1513
H10	2.1485	2.9104	3.7050	2.7975	1.0923	3.7903	1.7732	3.1513	2.6027		1.7768
H11	2.1485	3.7050	2.9104	2.7975	1.0923	3.7903	1.7732	2.6027	3.1513	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.093	C1	C4	H8	109.691
C1	C4	H9	109.691	C1	C5	H7	111.093
C1	C5	H10	109.691	C1	C5	H11	109.691
Cl2	C1	Cl3	107.998	Cl2	C1	C4	108.642
Cl2	C1	C5	108.642	Cl3	C1	C4	108.642
Cl3	C1	C5	108.642	C4	C1	C5	114.112
H6	C4	H8	108.739	H6	C4	H9	108.739
H7	C5	H10	108.739	H7	C5	H11	108.739
H8	C4	H9	108.847	H10	C5	H11	108.847

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.271
2	Cl	-0.033
3	Cl	-0.033
4	C	-0.551
5	C	-0.551
6	H	0.254
7	H	0.254
8	H	0.233
9	H	0.233
10	H	0.233
11	H	0.233

<r²>	190.499
(<r²>)^1/2	13.802

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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