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	hartrees
Energy at 0K	-49.558612
Energy at 298.15K	-49.565387
HF Energy	-49.245592
Nuclear repulsion energy	94.850358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3110	14.56
2	A	3164	3057	42.80
3	A	3157	3051	28.27
4	A	3144	3038	0.46
5	A	3115	3010	16.89
6	A	3046	2944	21.81
7	A	1521	1470	7.72
8	A	1517	1466	8.56
9	A	1499	1449	4.81
10	A	1459	1410	9.56
11	A	1400	1353	2.10
12	A	1355	1309	5.28
13	A	1289	1245	19.82
14	A	1238	1197	24.20
15	A	1168	1129	1.59
16	A	1099	1062	6.54
17	A	1055	1020	14.51
18	A	934	902	3.80
19	A	884	854	1.99
20	A	716	692	13.04
21	A	647	625	55.55
22	A	403	389	0.61
23	A	338	327	2.65
24	A	268	259	0.38
25	A	239	231	0.34
26	A	196	189	8.52
27	A	101	98	6.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	-0.687	0.375
Cl2	-2.338	-0.186	-0.091
H3	-0.452	-1.735	0.046
H4	-0.492	-0.602	1.475
C5	0.450	0.252	-0.343
H6	0.319	0.192	-1.440
Cl7	2.178	-0.514	-0.027
C8	0.449	1.729	0.152
H9	-0.536	2.191	-0.067
H10	0.636	1.777	1.245
H11	1.238	2.308	-0.369

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.9005	1.1039	1.1057	1.5573	2.2013	2.7765	2.6292	2.9116	2.8754	3.5734
Cl2	1.9005		2.4435	2.4555	2.8335	3.0034	4.5276	3.3901	2.9828	3.8053	4.3682
H3	1.1039	2.4435		1.8233	2.2165	2.5524	2.9005	3.5806	3.9282	3.8670	4.4014
H4	1.1057	2.4555	1.8233		2.2187	3.1284	3.0645	2.8413	3.1913	2.6435	3.8554
C5	1.5573	2.8335	2.2165	2.2187		1.1072	1.9156	1.5577	2.1930	2.2094	2.2019
H6	2.2013	3.0034	2.5524	3.1284	1.1072		2.4396	2.2172	2.5718	3.1347	2.5441
Cl7	2.7765	4.5276	2.9005	3.0645	1.9156	2.4396		2.8372	3.8317	3.0401	2.9940
C8	2.6292	3.3901	3.5806	2.8413	1.5577	2.2172	2.8372		1.1100	1.1101	1.1083
H9	2.9116	2.9828	3.9282	3.1913	2.1930	2.5718	3.8317	1.1100		1.8075	1.8030
H10	2.8754	3.8053	3.8670	2.6435	2.2094	3.1347	3.0401	1.1101	1.8075		1.8025
H11	3.5734	4.3682	4.4014	3.8554	2.2019	2.5441	2.9940	1.1083	1.8030	1.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.261	C1	C5	Cl7	105.696
C1	C5	C8	115.135	Cl2	C1	H3	105.764
Cl2	C1	H4	106.517	Cl2	C1	C5	109.657
H3	C1	H4	111.210	H3	C1	C5	111.658
H4	C1	C5	111.722	C5	C8	H9	109.436
C5	C8	H10	110.705	C5	C8	H11	110.226
H6	C5	Cl7	104.420	H6	C5	C8	111.492
Cl7	C5	C8	109.114	H9	C8	H10	109.008
H9	C8	H11	108.740	H10	C8	H11	108.688

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

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

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