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	hartrees
Energy at 0K	-1038.444432
Energy at 298.15K
HF Energy	-1038.444432
Nuclear repulsion energy	294.177820

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	3132	3029	7.13	67.03	0.71	0.83
2	A₁	3043	2942	12.48	287.30	0.00	0.01
3	A₁	1491	1442	4.80	7.94	0.74	0.85
4	A₁	1426	1379	4.91	0.87	0.18	0.30
5	A₁	1177	1138	33.18	3.47	0.34	0.51
6	A₁	910	880	10.88	6.23	0.69	0.81
7	A₁	553	535	15.66	20.63	0.02	0.04
8	A₁	363	351	1.23	2.91	0.22	0.36
9	A₁	252	244	0.96	2.58	0.64	0.78
10	A₂	3104	3001	0.00	14.74	0.75	0.86
11	A₂	1482	1433	0.00	9.04	0.75	0.86
12	A₂	1026	992	0.00	0.10	0.75	0.86
13	A₂	282	273	0.00	1.28	0.75	0.86
14	A₂	264	255	0.00	0.03	0.75	0.86
15	B₁	3110	3008	18.97	117.28	0.75	0.86
16	B₁	1503	1453	5.90	0.11	0.75	0.86
17	B₁	1133	1096	78.85	3.79	0.75	0.86
18	B₁	627	607	99.23	10.88	0.75	0.86
19	B₁	359	348	5.21	1.74	0.75	0.86
20	B₁	295	285	0.00	0.00	0.75	0.86
21	B₂	3131	3027	4.45	30.11	0.75	0.86
22	B₂	3037	2937	3.80	5.66	0.75	0.86
23	B₂	1477	1428	4.45	0.07	0.75	0.86
24	B₂	1409	1362	14.36	0.49	0.75	0.86
25	B₂	1202	1162	6.34	1.97	0.75	0.86
26	B₂	949	918	0.03	0.98	0.75	0.86
27	B₂	389	376	2.38	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.348
Cl2	1.469	0.000	-0.721
Cl3	-1.469	0.000	-0.721
C4	0.000	1.271	1.176
C5	0.000	-1.271	1.176
H6	0.000	2.151	0.538
H7	0.000	-2.151	0.538
H8	-0.887	1.293	1.809
H9	0.887	1.293	1.809
H10	0.887	-1.293	1.809
H11	-0.887	-1.293	1.809

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8164	1.8164	1.5173	1.5173	2.1594	2.1594	2.1435	2.1435	2.1435	2.1435
Cl2	1.8164		2.9375	2.7152	2.7152	2.8929	2.8929	3.6909	2.8999	2.8999	3.6909
Cl3	1.8164	2.9375		2.7152	2.7152	2.8929	2.8929	2.8999	3.6909	3.6909	2.8999
C4	1.5173	2.7152	2.7152		2.5422	1.0869	3.4811	1.0898	1.0898	2.7864	2.7864
C5	1.5173	2.7152	2.7152	2.5422		3.4811	1.0869	2.7864	2.7864	1.0898	1.0898
H6	2.1594	2.8929	2.8929	1.0869	3.4811		4.3019	1.7711	1.7711	3.7770	3.7770
H7	2.1594	2.8929	2.8929	3.4811	1.0869	4.3019		3.7770	3.7770	1.7711	1.7711
H8	2.1435	3.6909	2.8999	1.0898	2.7864	1.7711	3.7770		1.7749	3.1373	2.5869
H9	2.1435	2.8999	3.6909	1.0898	2.7864	1.7711	3.7770	1.7749		2.5869	3.1373
H10	2.1435	2.8999	3.6909	2.7864	1.0898	3.7770	1.7711	3.1373	2.5869		1.7749
H11	2.1435	3.6909	2.8999	2.7864	1.0898	3.7770	1.7711	2.5869	3.1373	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.950	C1	C4	H8	109.509
C1	C4	H9	109.509	C1	C5	H7	110.950
C1	C5	H10	109.509	C1	C5	H11	109.509
Cl2	C1	Cl3	107.918	Cl2	C1	C4	108.740
Cl2	C1	C5	108.740	Cl3	C1	C4	108.740
Cl3	C1	C5	108.740	C4	C1	C5	113.806
H6	C4	H8	108.905	H6	C4	H9	108.905
H7	C5	H10	108.905	H7	C5	H11	108.905
H8	C4	H9	109.032	H10	C5	H11	109.032

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.053
2	Cl	-0.294
3	Cl	-0.294
4	C	-0.178
5	C	-0.178
6	H	0.165
7	H	0.165
8	H	0.167
9	H	0.167
10	H	0.167
11	H	0.167

<r²>	188.779
(<r²>)^1/2	13.740

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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