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	hartrees
Energy at 0K	-1038.363717
Energy at 298.15K
HF Energy	-1038.363717
Nuclear repulsion energy	293.998978

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	3153	3043	8.52	72.34	0.72	0.84
2	A₁	3049	2942	13.87	225.83	0.01	0.01
3	A₁	1496	1444	1.87	20.61	0.75	0.86
4	A₁	1423	1373	2.59	3.00	0.26	0.41
5	A₁	1177	1136	34.82	1.07	0.10	0.18
6	A₁	913	881	11.99	6.47	0.74	0.85
7	A₁	553	533	18.65	16.09	0.03	0.05
8	A₁	348	336	0.73	2.13	0.29	0.45
9	A₁	244	235	1.27	3.30	0.64	0.78
10	A₂	3123	3013	0.00	13.41	0.75	0.86
11	A₂	1486	1434	0.00	21.41	0.75	0.86
12	A₂	1020	984	0.00	1.94	0.75	0.86
13	A₂	271	261	0.00	1.19	0.75	0.86
14	A₂	260	251	0.00	0.04	0.75	0.86
15	B₁	3128	3018	23.02	128.23	0.75	0.86
16	B₁	1508	1455	3.85	0.05	0.75	0.86
17	B₁	1131	1091	81.23	0.70	0.75	0.86
18	B₁	633	611	107.94	11.05	0.75	0.86
19	B₁	346	334	3.19	1.25	0.75	0.86
20	B₁	289	279	0.00	0.00	0.75	0.86
21	B₂	3151	3041	5.30	36.19	0.75	0.86
22	B₂	3045	2939	5.60	2.70	0.75	0.86
23	B₂	1482	1430	3.34	0.09	0.75	0.86
24	B₂	1405	1356	8.11	3.95	0.75	0.86
25	B₂	1208	1166	7.99	0.22	0.75	0.86
26	B₂	944	911	0.01	1.79	0.75	0.86
27	B₂	375	362	3.55	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
Cl2	1.469	0.000	-0.719
Cl3	-1.469	0.000	-0.719
C4	0.000	1.277	1.174
C5	0.000	-1.277	1.174
H6	0.000	2.156	0.527
H7	0.000	-2.156	0.527
H8	-0.892	1.298	1.807
H9	0.892	1.298	1.807
H10	0.892	-1.298	1.807
H11	-0.892	-1.298	1.807

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8150	1.8150	1.5216	1.5216	2.1637	2.1637	2.1475	2.1475	2.1475	2.1475
Cl2	1.8150		2.9375	2.7152	2.7152	2.8914	2.8914	3.6932	2.8982	2.8982	3.6932
Cl3	1.8150	2.9375		2.7152	2.7152	2.8914	2.8914	2.8982	3.6932	3.6932	2.8982
C4	1.5216	2.7152	2.7152		2.5548	1.0909	3.4939	1.0940	1.0940	2.7981	2.7981
C5	1.5216	2.7152	2.7152	2.5548		3.4939	1.0909	2.7981	2.7981	1.0940	1.0940
H6	2.1637	2.8914	2.8914	1.0909	3.4939		4.3123	1.7803	1.7803	3.7900	3.7900
H7	2.1637	2.8914	2.8914	3.4939	1.0909	4.3123		3.7900	3.7900	1.7803	1.7803
H8	2.1475	3.6932	2.8982	1.0940	2.7981	1.7803	3.7900		1.7838	3.1498	2.5960
H9	2.1475	2.8982	3.6932	1.0940	2.7981	1.7803	3.7900	1.7838		2.5960	3.1498
H10	2.1475	2.8982	3.6932	2.7981	1.0940	3.7900	1.7803	3.1498	2.5960		1.7838
H11	2.1475	3.6932	2.8982	2.7981	1.0940	3.7900	1.7803	2.5960	3.1498	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.755	C1	C4	H8	109.286
C1	C4	H9	109.286	C1	C5	H7	110.755
C1	C5	H10	109.286	C1	C5	H11	109.286
Cl2	C1	Cl3	108.040	Cl2	C1	C4	108.615
Cl2	C1	C5	108.615	Cl3	C1	C4	108.615
Cl3	C1	C5	108.615	C4	C1	C5	114.180
H6	C4	H8	109.135	H6	C4	H9	109.135
H7	C5	H10	109.135	H7	C5	H11	109.135
H8	C4	H9	109.221	H10	C5	H11	109.221

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.133
2	Cl	-0.140
3	Cl	-0.140
4	C	-0.431
5	C	-0.431
6	H	0.178
7	H	0.178
8	H	0.163
9	H	0.163
10	H	0.163
11	H	0.163

<r²>	188.208
(<r²>)^1/2	13.719

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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