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	hartrees
Energy at 0K	-50.312540
Energy at 298.15K	-50.319330
Nuclear repulsion energy	97.492685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3069	11.42
2	A	3183	3047	20.25
3	A	3175	3039	19.48
4	A	3149	3014	5.46
5	A	3131	2997	11.18
6	A	3088	2956	13.27
7	A	1488	1424	5.22
8	A	1480	1417	9.58
9	A	1469	1406	5.86
10	A	1406	1346	13.01
11	A	1361	1302	1.98
12	A	1302	1247	1.91
13	A	1247	1193	15.80
14	A	1201	1149	20.82
15	A	1152	1103	0.86
16	A	1076	1030	6.27
17	A	1017	974	24.44
18	A	914	875	4.94
19	A	867	830	2.02
20	A	761	729	32.11
21	A	691	662	50.28
22	A	391	374	0.76
23	A	341	326	1.85
24	A	274	262	0.52
25	A	247	237	0.22
26	A	196	187	7.35
27	A	111	106	4.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	-0.678	0.341
Cl2	-2.250	-0.173	-0.081
H3	-0.448	-1.716	0.007
H4	-0.466	-0.626	1.434
C5	0.458	0.238	-0.349
H6	0.325	0.189	-1.438
Cl7	2.092	-0.501	-0.017
C8	0.439	1.685	0.149
H9	-0.543	2.136	-0.065
H10	0.618	1.725	1.235
H11	1.216	2.276	-0.358

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8102	1.0970	1.0983	1.5354	2.1693	2.6852	2.5740	2.8427	2.8223	3.5187
Cl2	1.8102		2.3739	2.3839	2.7522	2.9335	4.3547	3.2773	2.8719	3.6822	4.2535
H3	1.0970	2.3739		1.7956	2.1832	2.5133	2.8159	3.5181	3.8539	3.8056	4.3409
H4	1.0983	2.3839	1.7956		2.1856	3.0880	2.9429	2.7946	3.1431	2.5957	3.8026
C5	1.5354	2.7522	2.1832	2.1856		1.0982	1.8236	1.5305	2.1643	2.1782	2.1749
H6	2.1693	2.9335	2.5133	3.0880	1.0982		2.3698	2.1840	2.5354	3.0965	2.5134
Cl7	2.6852	4.3547	2.8159	2.9429	1.8236	2.3698		2.7451	3.7276	2.9482	2.9319
C8	2.5740	3.2773	3.5181	2.7946	1.5305	2.1840	2.7451		1.1018	1.1012	1.0997
H9	2.8427	2.8719	3.8539	3.1431	2.1643	2.5354	3.7276	1.1018		1.7906	1.7885
H10	2.8223	3.6822	3.8056	2.5957	2.1782	3.0965	2.9482	1.1012	1.7906		1.7885
H11	3.5187	4.2535	4.3409	3.8026	2.1749	2.5134	2.9319	1.0997	1.7885	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.796	C1	C5	Cl7	105.824
C1	C5	C8	114.178	Cl2	C1	H3	106.907
Cl2	C1	H4	107.563	Cl2	C1	C5	110.427
H3	C1	H4	109.755	H3	C1	C5	110.966
H4	C1	C5	111.079	C5	C8	H9	109.535
C5	C8	H10	110.658	C5	C8	H11	110.486
H6	C5	Cl7	105.711	H6	C5	C8	111.301
Cl7	C5	C8	109.547	H9	C8	H10	108.743
H9	C8	H11	108.662	H10	C8	H11	108.708

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	C	-0.323
2	Cl	-0.137
3	H	0.226
4	H	0.203
5	C	-0.138
6	H	0.219
7	Cl	-0.145
8	C	-0.416
9	H	0.166
10	H	0.160
11	H	0.187

	x	y	z	Total
	0.050	0.599	0.120	0.613
CHELPG
AIM
ESP

	x	y	z
x	10.677	-0.919	0.488
y	-0.919	6.857	-0.241
z	0.488	-0.241	5.574

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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