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	hartrees
Energy at 0K	-1038.204713
Energy at 298.15K
HF Energy	-1038.204713
Nuclear repulsion energy	295.042707

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	3167	3045	5.90	69.07	0.73	0.85
2	A₁	3060	2942	10.26	216.42	0.01	0.01
3	A₁	1479	1422	2.34	20.21	0.75	0.86
4	A₁	1411	1356	5.62	2.84	0.29	0.44
5	A₁	1175	1130	37.39	1.16	0.12	0.22
6	A₁	927	891	10.03	6.10	0.74	0.85
7	A₁	567	545	16.61	15.28	0.03	0.05
8	A₁	360	346	0.88	2.01	0.28	0.43
9	A₁	252	242	1.27	3.11	0.64	0.78
10	A₂	3140	3019	0.00	12.33	0.75	0.86
11	A₂	1467	1410	0.00	21.04	0.75	0.86
12	A₂	1016	977	0.00	1.73	0.75	0.86
13	A₂	279	269	0.00	1.16	0.75	0.86
14	A₂	264	254	0.00	0.01	0.75	0.86
15	B₁	3145	3024	15.99	120.64	0.75	0.86
16	B₁	1490	1433	5.13	0.03	0.75	0.86
17	B₁	1129	1086	86.14	0.85	0.75	0.86
18	B₁	659	633	96.71	10.77	0.75	0.86
19	B₁	358	344	3.49	1.20	0.75	0.86
20	B₁	297	285	0.01	0.00	0.75	0.86
21	B₂	3165	3043	3.31	34.24	0.75	0.86
22	B₂	3056	2938	4.14	2.13	0.75	0.86
23	B₂	1463	1407	3.66	0.11	0.75	0.86
24	B₂	1395	1341	14.32	3.67	0.75	0.86
25	B₂	1215	1168	7.80	0.30	0.75	0.86
26	B₂	946	909	0.01	1.66	0.75	0.86
27	B₂	387	372	3.07	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.343
Cl2	1.462	0.000	-0.717
Cl3	-1.462	0.000	-0.717
C4	0.000	1.271	1.171
C5	0.000	-1.271	1.171
H6	0.000	2.153	0.529
H7	0.000	-2.153	0.529
H8	-0.891	1.293	1.806
H9	0.891	1.293	1.806
H10	0.891	-1.293	1.806
H11	-0.891	-1.293	1.806

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8062	1.8062	1.5170	1.5170	2.1612	2.1612	2.1458	2.1458	2.1458	2.1458
Cl2	1.8062		2.9238	2.7056	2.7056	2.8858	2.8858	3.6842	2.8921	2.8921	3.6842
Cl3	1.8062	2.9238		2.7056	2.7056	2.8858	2.8858	2.8921	3.6842	3.6842	2.8921
C4	1.5170	2.7056	2.7056		2.5422	1.0910	3.4839	1.0938	1.0938	2.7876	2.7876
C5	1.5170	2.7056	2.7056	2.5422		3.4839	1.0910	2.7876	2.7876	1.0938	1.0938
H6	2.1612	2.8858	2.8858	1.0910	3.4839		4.3063	1.7783	1.7783	3.7815	3.7815
H7	2.1612	2.8858	2.8858	3.4839	1.0910	4.3063		3.7815	3.7815	1.7783	1.7783
H8	2.1458	3.6842	2.8921	1.0938	2.7876	1.7783	3.7815		1.7816	3.1405	2.5862
H9	2.1458	2.8921	3.6842	1.0938	2.7876	1.7783	3.7815	1.7816		2.5862	3.1405
H10	2.1458	2.8921	3.6842	2.7876	1.0938	3.7815	1.7783	3.1405	2.5862		1.7816
H11	2.1458	3.6842	2.8921	2.7876	1.0938	3.7815	1.7783	2.5862	3.1405	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.871	C1	C4	H8	109.477
C1	C4	H9	109.477	C1	C5	H7	110.871
C1	C5	H10	109.477	C1	C5	H11	109.477
Cl2	C1	Cl3	108.076	Cl2	C1	C4	108.696
Cl2	C1	C5	108.696	Cl3	C1	C4	108.696
Cl3	C1	C5	108.696	C4	C1	C5	113.835
H6	C4	H8	108.965	H6	C4	H9	108.965
H7	C5	H10	108.965	H7	C5	H11	108.965
H8	C4	H9	109.057	H10	C5	H11	109.057

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

using model chemistry: B3PW91/6-31G(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	0.117
2	Cl	-0.134
3	Cl	-0.134
4	C	-0.436
5	C	-0.436
6	H	0.179
7	H	0.179
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166

<r²>	187.004
(<r²>)^1/2	13.675

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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