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	hartrees
Energy at 0K	-1036.816254
Energy at 298.15K	-1036.823310
HF Energy	-1036.079130
Nuclear repulsion energy	278.684869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3058	2.34
2	A	3243	3045	8.11
3	A	3233	3037	11.24
4	A	3186	2992	6.35
5	A	3174	2981	4.83
6	A	3132	2941	9.12
7	A	1540	1446	10.20
8	A	1537	1444	3.13
9	A	1520	1428	6.03
10	A	1462	1373	12.06
11	A	1412	1326	2.75
12	A	1377	1293	2.00
13	A	1318	1238	23.53
14	A	1263	1186	15.97
15	A	1187	1114	0.76
16	A	1131	1063	4.57
17	A	1071	1006	17.01
18	A	949	891	3.01
19	A	911	855	0.94
20	A	803	755	26.63
21	A	729	685	43.66
22	A	424	398	0.88
23	A	366	344	1.53
24	A	295	277	0.38
25	A	262	247	0.26
26	A	214	201	5.80
27	A	118	111	4.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.562	-0.673	0.332
Cl2	-2.224	-0.170	-0.079
H3	-0.441	-1.699	-0.001
H4	-0.455	-0.628	1.413
C5	0.457	0.230	-0.340
H6	0.320	0.187	-1.419
Cl7	2.070	-0.491	-0.016
C8	0.429	1.663	0.146
H9	-0.538	2.108	-0.077
H10	0.595	1.702	1.221
H11	1.203	2.246	-0.345

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7842	1.0853	1.0872	1.5179	2.1408	2.6615	2.5439	2.8110	2.7872	3.4774
Cl2	1.7842		2.3498	2.3593	2.7231	2.8977	4.3067	3.2323	2.8342	3.6252	4.2018
H3	1.0853	2.3498		1.7733	2.1542	2.4794	2.7868	3.4754	3.8090	3.7590	4.2873
H4	1.0872	2.3593	1.7733		2.1535	3.0467	2.9042	2.7626	3.1164	2.5622	3.7544
C5	1.5179	2.7231	2.1542	2.1535		1.0884	1.7964	1.5136	2.1421	2.1503	2.1497
H6	2.1408	2.8977	2.4794	3.0467	1.0884		2.3430	2.1537	2.4958	3.0563	2.4839
Cl7	2.6615	4.3067	2.7868	2.9042	1.7964	2.3430		2.7129	3.6829	2.9182	2.8892
C8	2.5439	3.2323	3.4754	2.7626	1.5136	2.1537	2.7129		1.0877	1.0889	1.0869
H9	2.8110	2.8342	3.8090	3.1164	2.1421	2.4958	3.6829	1.0877		1.7706	1.7678
H10	2.7872	3.6252	3.7590	2.5622	2.1503	3.0563	2.9182	1.0889	1.7706		1.7666
H11	3.4774	4.2018	4.2873	3.7544	2.1497	2.4839	2.8892	1.0869	1.7678	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.337	C1	C5	Cl7	106.538
C1	C5	C8	114.103	Cl2	C1	H3	107.439
Cl2	C1	H4	108.030	Cl2	C1	C5	110.853
H3	C1	H4	109.425	H3	C1	C5	110.588
H4	C1	C5	110.419	C5	C8	H9	109.783
C5	C8	H10	110.366	C5	C8	H11	110.436
H6	C5	Cl7	106.003	H6	C5	C8	110.672
Cl7	C5	C8	109.799	H9	C8	H10	108.876
H9	C8	H11	108.767	H10	C8	H11	108.571

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

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

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/6-31+G**

States and conformations

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