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	hartrees
Energy at 0K	-1038.277333
Energy at 298.15K
HF Energy	-1038.277333
Nuclear repulsion energy	286.240160

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	3180	3057	11.96	65.44	0.72	0.84
2	A₁	3062	2944	16.02	296.95	0.01	0.01
3	A₁	1506	1448	4.35	17.47	0.75	0.86
4	A₁	1452	1396	9.41	0.92	0.46	0.63
5	A₁	1199	1153	65.50	2.16	0.08	0.15
6	A₁	917	882	8.59	9.01	0.73	0.85
7	A₁	514	494	20.70	21.20	0.05	0.09
8	A₁	350	336	2.84	4.92	0.36	0.52
9	A₁	235	226	1.38	6.49	0.68	0.81
10	A₂	3148	3026	0.00	13.54	0.75	0.86
11	A₂	1501	1443	0.00	22.49	0.75	0.86
12	A₂	1040	1000	0.00	5.27	0.75	0.86
13	A₂	272	262	0.00	2.63	0.75	0.86
14	A₂	251	241	0.00	0.00	0.75	0.86
15	B₁	3155	3033	30.65	123.51	0.75	0.86
16	B₁	1519	1460	17.01	0.00	0.75	0.86
17	B₁	1158	1113	110.22	1.22	0.75	0.86
18	B₁	588	565	99.71	13.61	0.75	0.86
19	B₁	351	337	5.61	4.68	0.75	0.86
20	B₁	286	275	0.03	0.00	0.75	0.86
21	B₂	3177	3054	10.25	38.56	0.75	0.86
22	B₂	3058	2940	4.08	2.29	0.75	0.86
23	B₂	1492	1434	8.77	0.02	0.75	0.86
24	B₂	1437	1382	25.79	2.62	0.75	0.86
25	B₂	1246	1198	20.97	0.31	0.75	0.86
26	B₂	972	935	0.15	0.92	0.75	0.86
27	B₂	371	357	4.18	3.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.389
Cl2	1.529	0.000	-0.739
Cl3	-1.529	0.000	-0.739
C4	0.000	1.293	1.198
C5	0.000	-1.293	1.198
H6	0.000	2.167	0.541
H7	0.000	-2.167	0.541
H8	-0.893	1.329	1.834
H9	0.893	1.329	1.834
H10	0.893	-1.329	1.834
H11	-0.893	-1.329	1.834

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9000	1.9000	1.5248	1.5248	2.1721	2.1721	2.1562	2.1562	2.1562	2.1562
Cl2	1.9000		3.0583	2.7856	2.7856	2.9449	2.9449	3.7746	2.9645	2.9645	3.7746
Cl3	1.9000	3.0583		2.7856	2.7856	2.9449	2.9449	2.9645	3.7746	3.7746	2.9645
C4	1.5248	2.7856	2.7856		2.5851	1.0931	3.5210	1.0965	1.0965	2.8410	2.8410
C5	1.5248	2.7856	2.7856	2.5851		3.5210	1.0931	2.8410	2.8410	1.0965	1.0965
H6	2.1721	2.9449	2.9449	1.0931	3.5210		4.3334	1.7801	1.7801	3.8318	3.8318
H7	2.1721	2.9449	2.9449	3.5210	1.0931	4.3334		3.8318	3.8318	1.7801	1.7801
H8	2.1562	3.7746	2.9645	1.0965	2.8410	1.7801	3.8318		1.7851	3.2010	2.6570
H9	2.1562	2.9645	3.7746	1.0965	2.8410	1.7801	3.8318	1.7851		2.6570	3.2010
H10	2.1562	2.9645	3.7746	2.8410	1.0965	3.8318	1.7801	3.2010	2.6570		1.7851
H11	2.1562	3.7746	2.9645	2.8410	1.0965	3.8318	1.7801	2.6570	3.2010	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.064	C1	C4	H8	109.598
C1	C4	H9	109.598	C1	C5	H7	111.064
C1	C5	H10	109.598	C1	C5	H11	109.598
Cl2	C1	Cl3	107.181	Cl2	C1	C4	108.353
Cl2	C1	C5	108.353	Cl3	C1	C4	108.353
Cl3	C1	C5	108.353	C4	C1	C5	115.924
H6	C4	H8	108.781	H6	C4	H9	108.781
H7	C5	H10	108.781	H7	C5	H11	108.781
H8	C4	H9	108.980	H10	C5	H11	108.980

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

using model chemistry: B3LYP/SDD

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	-0.220
2	Cl	-0.034
3	Cl	-0.034
4	C	-0.532
5	C	-0.532
6	H	0.247
7	H	0.247
8	H	0.215
9	H	0.215
10	H	0.215
11	H	0.215

<r²>	197.821
(<r²>)^1/2	14.065

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

using model chemistry: B3LYP/SDD

States and conformations

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