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	hartrees
Energy at 0K	-1032.720014
Energy at 298.15K
HF Energy	-1032.720014
Nuclear repulsion energy	286.860309

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	3102	3074	2.00	71.08	0.72	0.84
2	A₁	3001	2973	5.31	227.28	0.01	0.02
3	A₁	1500	1486	2.41	28.72	0.75	0.86
4	A₁	1423	1410	12.08	5.91	0.29	0.45
5	A₁	1179	1168	57.15	2.80	0.05	0.10
6	A₁	900	892	15.08	7.34	0.62	0.76
7	A₁	516	511	22.80	17.52	0.04	0.08
8	A₁	350	347	2.16	3.51	0.32	0.49
9	A₁	229	227	1.66	6.82	0.65	0.79
10	A₂	3070	3042	0.00	16.26	0.75	0.86
11	A₂	1488	1474	0.00	34.37	0.75	0.86
12	A₂	1024	1015	0.00	2.32	0.75	0.86
13	A₂	275	272	0.00	1.39	0.75	0.86
14	A₂	270	267	0.00	0.86	0.75	0.86
15	B₁	3076	3048	8.50	137.81	0.75	0.86
16	B₁	1511	1497	10.89	0.05	0.75	0.86
17	B₁	1136	1126	114.33	1.71	0.75	0.86
18	B₁	600	595	116.08	12.77	0.75	0.86
19	B₁	343	340	4.27	2.70	0.75	0.86
20	B₁	296	293	0.00	0.00	0.75	0.86
21	B₂	3101	3073	2.24	38.20	0.75	0.86
22	B₂	2996	2969	0.54	5.69	0.75	0.86
23	B₂	1482	1469	7.32	0.18	0.75	0.86
24	B₂	1410	1397	32.88	10.17	0.75	0.86
25	B₂	1208	1197	26.16	2.32	0.75	0.86
26	B₂	957	948	0.00	0.32	0.75	0.86
27	B₂	363	360	4.69	2.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.390
Cl2	1.528	0.000	-0.736
Cl3	-1.528	0.000	-0.736
C4	0.000	1.287	1.192
C5	0.000	-1.287	1.192
H6	0.000	2.160	0.524
H7	0.000	-2.160	0.524
H8	-0.901	1.316	1.829
H9	0.901	1.316	1.829
H10	0.901	-1.316	1.829
H11	-0.901	-1.316	1.829

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8979	1.8979	1.5162	1.5162	2.1646	2.1646	2.1478	2.1478	2.1478	2.1478
Cl2	1.8979		3.0557	2.7761	2.7761	2.9305	2.9305	3.7694	2.9497	2.9497	3.7694
Cl3	1.8979	3.0557		2.7761	2.7761	2.9305	2.9305	2.9497	3.7694	3.7694	2.9497
C4	1.5162	2.7761	2.7761		2.5732	1.1003	3.5113	1.1037	1.1037	2.8266	2.8266
C5	1.5162	2.7761	2.7761	2.5732		3.5113	1.1003	2.8266	2.8266	1.1037	1.1037
H6	2.1646	2.9305	2.9305	1.1003	3.5113		4.3209	1.7970	1.7970	3.8210	3.8210
H7	2.1646	2.9305	2.9305	3.5113	1.1003	4.3209		3.8210	3.8210	1.7970	1.7970
H8	2.1478	3.7694	2.9497	1.1037	2.8266	1.7970	3.8210		1.8025	3.1897	2.6316
H9	2.1478	2.9497	3.7694	1.1037	2.8266	1.7970	3.8210	1.8025		2.6316	3.1897
H10	2.1478	2.9497	3.7694	2.8266	1.1037	3.8210	1.7970	3.1897	2.6316		1.8025
H11	2.1478	3.7694	2.9497	2.8266	1.1037	3.8210	1.7970	2.6316	3.1897	1.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.638	C1	C4	H8	109.119
C1	C4	H9	109.119	C1	C5	H7	110.638
C1	C5	H10	109.119	C1	C5	H11	109.119
Cl2	C1	Cl3	107.224	Cl2	C1	C4	108.292
Cl2	C1	C5	108.292	Cl3	C1	C4	108.292
Cl3	C1	C5	108.292	C4	C1	C5	116.119
H6	C4	H8	109.235	H6	C4	H9	109.235
H7	C5	H10	109.235	H7	C5	H11	109.235
H8	C4	H9	109.478	H10	C5	H11	109.478

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

using model chemistry: PBEPBE/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	-0.462
2	Cl	0.038
3	Cl	0.038
4	C	-0.543
5	C	-0.543
6	H	0.256
7	H	0.256
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.240

<r²>	197.234
(<r²>)^1/2	14.044

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

using model chemistry: PBEPBE/3-21G

States and conformations

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