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	hartrees
Energy at 0K	-1038.424100
Energy at 298.15K
HF Energy	-1038.424100
Nuclear repulsion energy	295.984724

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	3179	3047	9.49	75.41	0.74	0.85
2	A₁	3080	2952	13.34	246.76	0.01	0.01
3	A₁	1504	1441	3.06	14.24	0.74	0.85
4	A₁	1435	1376	7.82	0.59	0.75	0.86
5	A₁	1191	1142	41.77	2.01	0.29	0.45
6	A₁	942	903	8.72	5.87	0.75	0.86
7	A₁	570	547	18.76	12.99	0.04	0.09
8	A₁	363	348	0.90	2.55	0.52	0.68
9	A₁	258	248	0.80	4.69	0.63	0.77
10	A₂	3154	3023	0.00	15.07	0.75	0.86
11	A₂	1491	1429	0.00	17.96	0.75	0.86
12	A₂	1032	989	0.00	1.56	0.75	0.86
13	A₂	284	272	0.00	1.26	0.75	0.86
14	A₂	277	266	0.00	0.41	0.75	0.86
15	B₁	3160	3029	23.94	138.87	0.75	0.86
16	B₁	1515	1452	6.63	0.03	0.75	0.86
17	B₁	1145	1097	96.01	3.51	0.75	0.86
18	B₁	660	632	113.50	13.83	0.75	0.86
19	B₁	359	344	2.94	1.73	0.75	0.86
20	B₁	313	300	0.02	0.01	0.75	0.86
21	B₂	3177	3046	5.96	40.85	0.75	0.86
22	B₂	3076	2948	5.01	1.90	0.75	0.86
23	B₂	1487	1425	4.51	0.02	0.75	0.86
24	B₂	1419	1360	19.31	1.97	0.75	0.86
25	B₂	1235	1184	7.01	0.39	0.75	0.86
26	B₂	961	921	0.12	1.37	0.75	0.86
27	B₂	383	367	3.15	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.342
Cl2	1.460	0.000	-0.714
Cl3	-1.460	0.000	-0.714
C4	0.000	1.264	1.165
C5	0.000	-1.264	1.165
H6	0.000	2.144	0.526
H7	0.000	-2.144	0.526
H8	-0.887	1.289	1.798
H9	0.887	1.289	1.798
H10	0.887	-1.289	1.798
H11	-0.887	-1.289	1.798

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8021	1.8021	1.5088	1.5088	2.1516	2.1516	2.1377	2.1377	2.1377	2.1377
Cl2	1.8021		2.9208	2.6951	2.6951	2.8752	2.8752	3.6720	2.8812	2.8812	3.6720
Cl3	1.8021	2.9208		2.6951	2.6951	2.8752	2.8752	2.8812	3.6720	3.6720	2.8812
C4	1.5088	2.6951	2.6951		2.5282	1.0872	3.4672	1.0898	1.0898	2.7760	2.7760
C5	1.5088	2.6951	2.6951	2.5282		3.4672	1.0872	2.7760	2.7760	1.0898	1.0898
H6	2.1516	2.8752	2.8752	1.0872	3.4672		4.2874	1.7704	1.7704	3.7667	3.7667
H7	2.1516	2.8752	2.8752	3.4672	1.0872	4.2874		3.7667	3.7667	1.7704	1.7704
H8	2.1377	3.6720	2.8812	1.0898	2.7760	1.7704	3.7667		1.7741	3.1297	2.5782
H9	2.1377	2.8812	3.6720	1.0898	2.7760	1.7704	3.7667	1.7741		2.5782	3.1297
H10	2.1377	2.8812	3.6720	2.7760	1.0898	3.7667	1.7704	3.1297	2.5782		1.7741
H11	2.1377	3.6720	2.8812	2.7760	1.0898	3.7667	1.7704	2.5782	3.1297	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.910	C1	C4	H8	109.641
C1	C4	H9	109.641	C1	C5	H7	110.910
C1	C5	H10	109.641	C1	C5	H11	109.641
Cl2	C1	Cl3	108.268	Cl2	C1	C4	108.654
Cl2	C1	C5	108.654	Cl3	C1	C4	108.654
Cl3	C1	C5	108.654	C4	C1	C5	113.824
H6	C4	H8	108.824	H6	C4	H9	108.824
H7	C5	H10	108.824	H7	C5	H11	108.824
H8	C4	H9	108.966	H10	C5	H11	108.966

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

using model chemistry: B1B95/6-311G*

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	-0.338
2	Cl	-0.011
3	Cl	-0.011
4	C	-0.581
5	C	-0.581
6	H	0.268
7	H	0.268
8	H	0.247
9	H	0.247
10	H	0.247
11	H	0.247

<r²>	186.706
(<r²>)^1/2	13.664

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

using model chemistry: B1B95/6-311G*

States and conformations

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