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	hartrees
Energy at 0K	-1036.806248
Energy at 298.15K	-1036.813328
HF Energy	-1036.077152
Nuclear repulsion energy	278.836342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3050	4.02
2	A	3255	3041	7.76
3	A	3247	3034	10.36
4	A	3198	2988	6.67
5	A	3184	2975	5.82
6	A	3145	2938	7.14
7	A	1558	1456	6.50
8	A	1553	1451	4.69
9	A	1537	1437	5.55
10	A	1470	1373	9.63
11	A	1425	1332	2.33
12	A	1382	1291	1.11
13	A	1324	1237	21.47
14	A	1271	1188	17.13
15	A	1193	1114	1.00
16	A	1139	1064	4.86
17	A	1076	1005	16.10
18	A	953	891	3.29
19	A	912	852	0.92
20	A	809	756	25.88
21	A	735	686	42.04
22	A	424	396	0.80
23	A	368	344	1.61
24	A	296	277	0.30
25	A	270	252	0.50
26	A	215	201	6.10
27	A	120	113	4.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.562	-0.671	0.331
Cl2	-2.223	-0.170	-0.079
H3	-0.441	-1.697	0.001
H4	-0.454	-0.626	1.411
C5	0.457	0.230	-0.340
H6	0.320	0.186	-1.418
Cl7	2.069	-0.491	-0.016
C8	0.428	1.663	0.146
H9	-0.540	2.106	-0.074
H10	0.598	1.700	1.220
H11	1.200	2.246	-0.348

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7824	1.0849	1.0865	1.5176	2.1389	2.6603	2.5420	2.8063	2.7855	3.4752
Cl2	1.7824		2.3485	2.3579	2.7227	2.8964	4.3045	3.2308	2.8307	3.6253	4.1986
H3	1.0849	2.3485		1.7713	2.1534	2.4779	2.7845	3.4734	3.8049	3.7559	4.2852
H4	1.0865	2.3579	1.7713		2.1520	3.0439	2.9014	2.7599	3.1106	2.5601	3.7520
C5	1.5176	2.7227	2.1534	2.1520		1.0876	1.7952	1.5131	2.1409	2.1481	2.1485
H6	2.1389	2.8964	2.4779	3.0439	1.0876		2.3419	2.1536	2.4963	3.0542	2.4827
Cl7	2.6603	4.3045	2.7845	2.9014	1.7952	2.3419		2.7124	3.6814	2.9141	2.8910
C8	2.5420	3.2308	3.4734	2.7599	1.5131	2.1536	2.7124		1.0869	1.0878	1.0861
H9	2.8063	2.8307	3.8049	3.1106	2.1409	2.4963	3.6814	1.0869		1.7697	1.7668
H10	2.7855	3.6253	3.7559	2.5601	2.1481	3.0542	2.9141	1.0878	1.7697		1.7653
H11	3.4752	4.1986	4.2852	3.7520	2.1485	2.4827	2.8910	1.0861	1.7668	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.264	C1	C5	Cl7	106.541
C1	C5	C8	114.021	Cl2	C1	H3	107.474
Cl2	C1	H4	108.082	Cl2	C1	C5	110.938
H3	C1	H4	109.320	H3	C1	C5	110.575
H4	C1	C5	110.365	C5	C8	H9	109.769
C5	C8	H10	110.293	C5	C8	H11	110.427
H6	C5	Cl7	106.036	H6	C5	C8	110.741
Cl7	C5	C8	109.855	H9	C8	H10	108.931
H9	C8	H11	108.792	H10	C8	H11	108.589

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)

using model chemistry: MP2=FULL/6-31G**

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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All results from a given calculation for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)