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	hartrees
Energy at 0K	-1036.880314
Energy at 298.15K	-1036.887385
HF Energy	-1036.147806
Nuclear repulsion energy	278.554769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3049	3.97
2	A	3191	3032	8.22
3	A	3183	3025	12.35
4	A	3148	2992	5.71
5	A	3133	2977	6.50
6	A	3088	2934	7.51
7	A	1512	1437	10.53
8	A	1508	1433	1.66
9	A	1489	1415	4.23
10	A	1436	1365	10.01
11	A	1401	1331	2.84
12	A	1365	1297	1.16
13	A	1315	1250	25.14
14	A	1261	1198	13.74
15	A	1179	1121	1.00
16	A	1128	1072	6.79
17	A	1059	1007	17.81
18	A	942	895	3.07
19	A	904	859	1.01
20	A	805	765	28.14
21	A	733	697	41.60
22	A	418	397	0.80
23	A	367	349	1.48
24	A	297	282	0.30
25	A	268	254	0.45
26	A	215	204	5.23
27	A	117	111	4.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.565	-0.672	0.340
Cl2	-2.224	-0.168	-0.081
H3	-0.444	-1.704	0.015
H4	-0.455	-0.613	1.424
C5	0.455	0.227	-0.341
H6	0.310	0.183	-1.422
Cl7	2.068	-0.493	-0.018
C8	0.435	1.664	0.146
H9	-0.536	2.117	-0.066
H10	0.616	1.698	1.224
H11	1.212	2.245	-0.353

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7838	1.0892	1.0909	1.5203	2.1444	2.6627	2.5481	2.8182	2.7910	3.4854
Cl2	1.7838		2.3528	2.3644	2.7200	2.8876	4.3038	3.2367	2.8405	3.6396	4.2073
H3	1.0892	2.3528		1.7822	2.1596	2.4881	2.7883	3.4833	3.8230	3.7627	4.2984
H4	1.0909	2.3644	1.7822		2.1557	3.0520	2.9083	2.7584	3.1110	2.5546	3.7561
C5	1.5203	2.7200	2.1596	2.1557		1.0916	1.7950	1.5173	2.1516	2.1533	2.1556
H6	2.1444	2.8876	2.4881	3.0520	1.0916		2.3482	2.1607	2.5091	3.0642	2.4919
Cl7	2.6627	4.3038	2.7883	2.9083	1.7950	2.3482		2.7101	3.6869	2.9069	2.8885
C8	2.5481	3.2367	3.4833	2.7584	1.5173	2.1607	2.7101		1.0925	1.0934	1.0915
H9	2.8182	2.8405	3.8230	3.1110	2.1516	2.5091	3.6869	1.0925		1.7797	1.7762
H10	2.7910	3.6396	3.7627	2.5546	2.1533	3.0642	2.9069	1.0934	1.7797		1.7733
H11	3.4854	4.2073	4.2984	3.7561	2.1556	2.4919	2.8885	1.0915	1.7762	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.271	C1	C5	Cl7	106.570
C1	C5	C8	114.037	Cl2	C1	H3	107.484
Cl2	C1	H4	108.237	Cl2	C1	C5	110.561
H3	C1	H4	109.668	H3	C1	C5	110.614
H4	C1	C5	110.205	C5	C8	H9	110.001
C5	C8	H10	110.078	C5	C8	H11	110.374
H6	C5	Cl7	106.305	H6	C5	C8	110.770
Cl7	C5	C8	109.523	H9	C8	H10	109.013
H9	C8	H11	108.836	H10	C8	H11	108.499

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

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

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: MP2/6-311G**

States and conformations

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