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	hartrees
Energy at 0K	-1036.771289
Energy at 298.15K	-1036.778340
HF Energy	-1036.067752
Nuclear repulsion energy	277.579520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3039	3.59
2	A	3211	3014	9.29
3	A	3203	3007	12.96
4	A	3179	2984	3.67
5	A	3169	2975	4.80
6	A	3118	2927	7.11
7	A	1558	1462	7.81
8	A	1552	1456	5.45
9	A	1541	1446	7.13
10	A	1480	1389	12.26
11	A	1434	1346	1.91
12	A	1389	1304	0.62
13	A	1327	1246	21.55
14	A	1274	1196	16.34
15	A	1194	1121	1.31
16	A	1142	1072	4.77
17	A	1080	1014	17.36
18	A	955	897	3.49
19	A	913	857	0.98
20	A	805	756	24.90
21	A	729	685	47.11
22	A	427	400	0.83
23	A	368	345	1.90
24	A	295	277	0.38
25	A	263	247	0.42
26	A	216	203	6.49
27	A	118	110	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.565	-0.671	0.337
Cl2	-2.233	-0.171	-0.081
H3	-0.444	-1.702	0.009
H4	-0.462	-0.622	1.422
C5	0.457	0.232	-0.340
H6	0.320	0.188	-1.422
Cl7	2.076	-0.497	-0.017
C8	0.437	1.671	0.146
H9	-0.535	2.121	-0.072
H10	0.611	1.713	1.225
H11	1.214	2.253	-0.354

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7909	1.0891	1.0908	1.5232	2.1481	2.6707	2.5547	2.8223	2.8026	3.4916
Cl2	1.7909		2.3569	2.3662	2.7330	2.9066	4.3222	3.2517	2.8527	3.6531	4.2227
H3	1.0891	2.3569		1.7788	2.1628	2.4905	2.7939	3.4895	3.8257	3.7756	4.3040
H4	1.0908	2.3662	1.7788		2.1630	3.0582	2.9203	2.7736	3.1244	2.5768	3.7717
C5	1.5232	2.7330	2.1628	2.1630		1.0912	1.8045	1.5190	2.1507	2.1597	2.1575
H6	2.1481	2.9066	2.4905	3.0582	1.0912		2.3500	2.1619	2.5088	3.0687	2.4907
Cl7	2.6707	4.3222	2.7939	2.9203	1.8045	2.3500		2.7230	3.6982	2.9274	2.9013
C8	2.5547	3.2517	3.4895	2.7736	1.5190	2.1619	2.7230		1.0930	1.0938	1.0920
H9	2.8223	2.8527	3.8257	3.1244	2.1507	2.5088	3.6982	1.0930		1.7790	1.7764
H10	2.8026	3.6531	3.7756	2.5768	2.1597	3.0687	2.9274	1.0938	1.7790		1.7746
H11	3.4916	4.2227	4.3040	3.7717	2.1575	2.4907	2.9013	1.0920	1.7764	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.390	C1	C5	Cl7	106.447
C1	C5	C8	114.227	Cl2	C1	H3	107.321
Cl2	C1	H4	107.918	Cl2	C1	C5	110.854
H3	C1	H4	109.378	H3	C1	C5	110.674
H4	C1	C5	110.594	C5	C8	H9	109.770
C5	C8	H10	110.443	C5	C8	H11	110.371
H6	C5	Cl7	105.849	H6	C5	C8	110.772
Cl7	C5	C8	109.739	H9	C8	H10	108.877
H9	C8	H11	108.779	H10	C8	H11	108.559

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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