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	hartrees
Energy at 0K	-1037.870946
Energy at 298.15K
HF Energy	-1037.870946
Nuclear repulsion energy	293.797792

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	3082	3082	6.37	74.93	0.71	0.83
2	A₁	2984	2984	11.92	308.42	0.00	0.01
3	A₁	1434	1434	3.49	10.07	0.74	0.85
4	A₁	1365	1365	6.90	1.04	0.19	0.31
5	A₁	1134	1134	35.54	1.71	0.39	0.56
6	A₁	894	894	10.70	5.24	0.71	0.83
7	A₁	544	544	16.00	14.96	0.03	0.05
8	A₁	351	351	1.10	2.36	0.33	0.50
9	A₁	243	243	1.05	3.69	0.62	0.77
10	A₂	3054	3054	0.00	17.20	0.75	0.86
11	A₂	1423	1423	0.00	12.36	0.75	0.86
12	A₂	984	984	0.00	0.64	0.75	0.86
13	A₂	272	272	0.00	1.62	0.75	0.86
14	A₂	255	255	0.00	0.02	0.75	0.86
15	B₁	3059	3059	17.76	126.36	0.75	0.86
16	B₁	1445	1445	5.34	0.28	0.75	0.86
17	B₁	1089	1089	73.79	2.91	0.75	0.86
18	B₁	608	608	94.52	10.27	0.75	0.86
19	B₁	347	347	4.60	1.71	0.75	0.86
20	B₁	285	285	0.00	0.01	0.75	0.86
21	B₂	3080	3080	4.17	36.01	0.75	0.86
22	B₂	2980	2980	4.12	5.46	0.75	0.86
23	B₂	1418	1418	4.14	0.17	0.75	0.86
24	B₂	1350	1350	18.75	1.41	0.75	0.86
25	B₂	1176	1176	9.04	0.64	0.75	0.86
26	B₂	917	917	0.06	0.65	0.75	0.86
27	B₂	376	376	2.75	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
Cl2	1.471	0.000	-0.720
Cl3	-1.471	0.000	-0.720
C4	0.000	1.273	1.174
C5	0.000	-1.273	1.174
H6	0.000	2.158	0.529
H7	0.000	-2.158	0.529
H8	-0.895	1.296	1.811
H9	0.895	1.296	1.811
H10	0.895	-1.296	1.811
H11	-0.895	-1.296	1.811

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8172	1.8172	1.5183	1.5183	2.1656	2.1656	2.1502	2.1502	2.1502	2.1502
Cl2	1.8172		2.9424	2.7153	2.7153	2.8949	2.8949	3.6989	2.9011	2.9011	3.6989
Cl3	1.8172	2.9424		2.7153	2.7153	2.8949	2.8949	2.9011	3.6989	3.6989	2.9011
C4	1.5183	2.7153	2.7153		2.5461	1.0954	3.4913	1.0984	1.0984	2.7939	2.7939
C5	1.5183	2.7153	2.7153	2.5461		3.4913	1.0954	2.7939	2.7939	1.0984	1.0984
H6	2.1656	2.8949	2.8949	1.0954	3.4913		4.3160	1.7855	1.7855	3.7914	3.7914
H7	2.1656	2.8949	2.8949	3.4913	1.0954	4.3160		3.7914	3.7914	1.7855	1.7855
H8	2.1502	3.6989	2.9011	1.0984	2.7939	1.7855	3.7914		1.7895	3.1496	2.5918
H9	2.1502	2.9011	3.6989	1.0984	2.7939	1.7855	3.7914	1.7895		2.5918	3.1496
H10	2.1502	2.9011	3.6989	2.7939	1.0984	3.7914	1.7855	3.1496	2.5918		1.7895
H11	2.1502	3.6989	2.9011	2.7939	1.0984	3.7914	1.7855	2.5918	3.1496	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.871	C1	C4	H8	109.471
C1	C4	H9	109.471	C1	C5	H7	110.871
C1	C5	H10	109.471	C1	C5	H11	109.471
Cl2	C1	Cl3	108.111	Cl2	C1	C4	108.655
Cl2	C1	C5	108.655	Cl3	C1	C4	108.655
Cl3	C1	C5	108.655	C4	C1	C5	113.962
H6	C4	H8	108.954	H6	C4	H9	108.954
H7	C5	H10	108.954	H7	C5	H11	108.954
H8	C4	H9	109.091	H10	C5	H11	109.091

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.192
2	Cl	-0.139
3	Cl	-0.139
4	C	-0.250
5	C	-0.250
6	H	0.110
7	H	0.110
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.092

<r²>	188.821
(<r²>)^1/2	13.741

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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