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	hartrees
Energy at 0K	-1036.989623
Energy at 298.15K	-1036.996697
HF Energy	-1036.139190
Nuclear repulsion energy	278.631378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3045	3.47
2	A	3197	3028	7.85
3	A	3190	3021	11.84
4	A	3153	2987	5.48
5	A	3138	2972	6.36
6	A	3095	2931	7.32
7	A	1535	1454	13.99
8	A	1529	1448	2.97
9	A	1510	1430	6.56
10	A	1456	1379	15.00
11	A	1410	1336	2.35
12	A	1376	1304	1.21
13	A	1322	1252	21.15
14	A	1270	1203	14.71
15	A	1186	1123	1.51
16	A	1135	1075	6.97
17	A	1068	1011	19.77
18	A	947	897	3.99
19	A	908	860	1.28
20	A	803	761	27.29
21	A	732	693	43.92
22	A	424	402	0.87
23	A	369	350	1.53
24	A	297	282	0.25
25	A	268	254	0.52
26	A	216	205	5.55
27	A	118	112	4.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.562	-0.672	0.336
Cl2	-2.223	-0.169	-0.080
H3	-0.443	-1.702	0.005
H4	-0.455	-0.622	1.420
C5	0.454	0.229	-0.340
H6	0.313	0.183	-1.422
Cl7	2.067	-0.493	-0.017
C8	0.434	1.663	0.146
H9	-0.532	2.121	-0.070
H10	0.611	1.702	1.223
H11	1.212	2.244	-0.350

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7852	1.0885	1.0901	1.5176	2.1423	2.6589	2.5462	2.8227	2.7924	3.4819
Cl2	1.7852		2.3512	2.3628	2.7194	2.8913	4.3031	3.2356	2.8462	3.6369	4.2068
H3	1.0885	2.3512		1.7802	2.1575	2.4828	2.7866	3.4808	3.8249	3.7659	4.2941
H4	1.0901	2.3628	1.7802		2.1565	3.0521	2.9058	2.7635	3.1227	2.5642	3.7588
C5	1.5176	2.7194	2.1575	2.1565		1.0913	1.7964	1.5143	2.1505	2.1535	2.1527
H6	2.1423	2.8913	2.4828	3.0521	1.0913		2.3462	2.1590	2.5089	3.0640	2.4901
Cl7	2.6589	4.3031	2.7866	2.9058	1.7964	2.3462		2.7093	3.6866	2.9114	2.8862
C8	2.5462	3.2356	3.4808	2.7635	1.5143	2.1590	2.7093		1.0912	1.0921	1.0904
H9	2.8227	2.8462	3.8249	3.1227	2.1505	2.5089	3.6866	1.0912		1.7762	1.7714
H10	2.7924	3.6369	3.7659	2.5642	2.1535	3.0640	2.9114	1.0921	1.7762		1.7696
H11	3.4819	4.2068	4.2941	3.7588	2.1527	2.4901	2.8862	1.0904	1.7714	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.311	C1	C5	Cl7	106.401
C1	C5	C8	114.233	Cl2	C1	H3	107.317
Cl2	C1	H4	108.075	Cl2	C1	C5	110.583
H3	C1	H4	109.591	H3	C1	C5	110.683
H4	C1	C5	110.502	C5	C8	H9	110.191
C5	C8	H10	110.375	C5	C8	H11	110.413
H6	C5	Cl7	106.087	H6	C5	C8	110.860
Cl7	C5	C8	109.544	H9	C8	H10	108.881
H9	C8	H11	108.578	H10	C8	H11	108.349

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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