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	hartrees
Energy at 0K	-1036.338446
Energy at 298.15K	-1036.345229
HF Energy	-1035.972514
Nuclear repulsion energy	267.447563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3099	9.19
2	A	3156	3046	28.49
3	A	3146	3037	13.75
4	A	3135	3027	3.43
5	A	3115	3007	11.57
6	A	3034	2929	15.20
7	A	1535	1482	12.05
8	A	1532	1479	7.01
9	A	1510	1457	5.64
10	A	1465	1414	13.31
11	A	1410	1361	1.43
12	A	1351	1304	3.87
13	A	1289	1244	12.27
14	A	1239	1196	22.28
15	A	1172	1131	2.31
16	A	1096	1058	5.23
17	A	1058	1021	12.79
18	A	939	906	3.35
19	A	884	853	2.12
20	A	700	676	10.04
21	A	633	611	49.07
22	A	411	397	0.76
23	A	339	327	2.52
24	A	268	259	0.20
25	A	246	238	0.36
26	A	197	190	8.10
27	A	103	99	5.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.551	-0.694	0.360
Cl2	-2.335	-0.186	-0.085
H3	-0.447	-1.731	0.017
H4	-0.473	-0.623	1.454
C5	0.440	0.251	-0.350
H6	0.321	0.190	-1.442
Cl7	2.182	-0.500	-0.023
C8	0.431	1.711	0.152
H9	-0.552	2.168	-0.054
H10	0.624	1.749	1.238
H11	1.210	2.297	-0.363

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.9078	1.0976	1.0990	1.5416	2.1877	2.7664	2.6057	2.8914	2.8490	3.5449
Cl2	1.9078		2.4425	2.4548	2.8214	3.0061	4.5288	3.3626	2.9528	3.7748	4.3368
H3	1.0976	2.4425		1.8149	2.2017	2.5311	2.9029	3.5547	3.9011	3.8401	4.3718
H4	1.0990	2.4548	1.8149		2.2021	3.1104	3.0407	2.8211	3.1728	2.6218	3.8285
C5	1.5416	2.8214	2.2017	2.2021		1.1000	1.9255	1.5440	2.1789	2.1908	2.1864
H6	2.1877	3.0061	2.5311	3.1104	1.1000		2.4402	2.2058	2.5695	3.1151	2.5284
Cl7	2.7664	4.5288	2.9029	3.0407	1.9255	2.4402		2.8257	3.8207	3.0125	2.9808
C8	2.6057	3.3626	3.5547	2.8211	1.5440	2.2058	2.8257		1.1040	1.1038	1.1022
H9	2.8914	2.9528	3.9011	3.1728	2.1789	2.5695	3.8207	1.1040		1.7967	1.7938
H10	2.8490	3.7748	3.8401	2.6218	2.1908	3.1151	3.0125	1.1038	1.7967		1.7911
H11	3.5449	4.3368	4.3718	3.8285	2.1864	2.5284	2.9808	1.1022	1.7938	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.716	C1	C5	Cl7	105.327
C1	C5	C8	115.232	Cl2	C1	H3	105.529
Cl2	C1	H4	106.318	Cl2	C1	C5	109.296
H3	C1	H4	111.428	H3	C1	C5	111.971
H4	C1	C5	111.918	C5	C8	H9	109.619
C5	C8	H10	110.566	C5	C8	H11	110.312
H6	C5	Cl7	104.169	H6	C5	C8	111.984
Cl7	C5	C8	108.566	H9	C8	H10	108.939
H9	C8	H11	108.792	H10	C8	H11	108.572

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

using model chemistry: MP2/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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All results from a given calculation for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

using model chemistry: MP2/SDD

States and conformations

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