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	hartrees
Energy at 0K	-1033.231236
Energy at 298.15K
HF Energy	-1033.231236
Nuclear repulsion energy	289.463897

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	3196	3196	1.39	69.93	0.74	0.85
2	A₁	3098	3098	4.78	198.89	0.01	0.02
3	A₁	1556	1556	4.31	30.37	0.75	0.86
4	A₁	1492	1492	15.03	3.45	0.43	0.60
5	A₁	1235	1235	52.69	2.67	0.07	0.14
6	A₁	940	940	12.08	8.52	0.70	0.82
7	A₁	551	551	20.60	17.61	0.05	0.09
8	A₁	372	372	1.59	3.04	0.33	0.50
9	A₁	246	246	1.93	5.96	0.67	0.80
10	A₂	3171	3171	0.00	10.61	0.75	0.86
11	A₂	1543	1543	0.00	33.74	0.75	0.86
12	A₂	1077	1077	0.00	2.65	0.75	0.86
13	A₂	288	288	0.00	2.01	0.75	0.86
14	A₂	278	278	0.00	0.02	0.75	0.86
15	B₁	3177	3177	5.71	128.48	0.75	0.86
16	B₁	1566	1566	15.04	0.00	0.75	0.86
17	B₁	1195	1195	119.15	2.70	0.75	0.86
18	B₁	671	671	101.06	17.23	0.75	0.86
19	B₁	362	362	2.52	2.50	0.75	0.86
20	B₁	307	307	0.03	0.00	0.75	0.86
21	B₂	3194	3194	1.79	35.97	0.75	0.86
22	B₂	3094	3094	0.68	1.10	0.75	0.86
23	B₂	1540	1540	9.48	0.03	0.75	0.86
24	B₂	1478	1478	36.30	7.29	0.75	0.86
25	B₂	1247	1247	18.62	0.64	0.75	0.86
26	B₂	1002	1002	0.26	0.77	0.75	0.86
27	B₂	383	383	4.30	2.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.378
Cl2	1.507	0.000	-0.733
Cl3	-1.507	0.000	-0.733
C4	0.000	1.276	1.191
C5	0.000	-1.276	1.191
H6	0.000	2.150	0.538
H7	0.000	-2.150	0.538
H8	-0.893	1.300	1.823
H9	0.893	1.300	1.823
H10	0.893	-1.300	1.823
H11	-0.893	-1.300	1.823

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8725	1.8725	1.5126	1.5126	2.1558	2.1558	2.1383	2.1383	2.1383	2.1383
Cl2	1.8725		3.0147	2.7569	2.7569	2.9169	2.9169	3.7389	2.9322	2.9322	3.7389
Cl3	1.8725	3.0147		2.7569	2.7569	2.9169	2.9169	2.9322	3.7389	3.7389	2.9322
C4	1.5126	2.7569	2.7569		2.5514	1.0913	3.4873	1.0938	1.0938	2.7978	2.7978
C5	1.5126	2.7569	2.7569	2.5514		3.4873	1.0913	2.7978	2.7978	1.0938	1.0938
H6	2.1558	2.9169	2.9169	1.0913	3.4873		4.2997	1.7807	1.7807	3.7877	3.7877
H7	2.1558	2.9169	2.9169	3.4873	1.0913	4.2997		3.7877	3.7877	1.7807	1.7807
H8	2.1383	3.7389	2.9322	1.0938	2.7978	1.7807	3.7877		1.7851	3.1531	2.5992
H9	2.1383	2.9322	3.7389	1.0938	2.7978	1.7807	3.7877	1.7851		2.5992	3.1531
H10	2.1383	2.9322	3.7389	2.7978	1.0938	3.7877	1.7807	3.1531	2.5992		1.7851
H11	2.1383	3.7389	2.9322	2.7978	1.0938	3.7877	1.7807	2.5992	3.1531	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.727	C1	C4	H8	109.195
C1	C4	H9	109.195	C1	C5	H7	110.727
C1	C5	H10	109.195	C1	C5	H11	109.195
Cl2	C1	Cl3	107.218	Cl2	C1	C4	108.591
Cl2	C1	C5	108.591	Cl3	C1	C4	108.591
Cl3	C1	C5	108.591	C4	C1	C5	114.993
H6	C4	H8	109.164	H6	C4	H9	109.164
H7	C5	H10	109.164	H7	C5	H11	109.164
H8	C4	H9	109.377	H10	C5	H11	109.377

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

using model chemistry: wB97X-D/3-21G

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	-0.484
2	Cl	0.044
3	Cl	0.044
4	C	-0.557
5	C	-0.557
6	H	0.262
7	H	0.262
8	H	0.246
9	H	0.246
10	H	0.246
11	H	0.246

<r²>	194.218
(<r²>)^1/2	13.936

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

using model chemistry: wB97X-D/3-21G

States and conformations

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