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	hartrees
Energy at 0K	-1035.975800
Energy at 298.15K	-1035.982812
Nuclear repulsion energy	271.170741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3430	3089	5.73
2	A	3370	3034	12.75
3	A	3339	3007	8.63
4	A	3325	2994	23.02
5	A	3313	2983	16.56
6	A	3224	2903	19.26
7	A	1648	1484	10.94
8	A	1641	1478	8.25
9	A	1632	1469	11.18
10	A	1581	1423	11.75
11	A	1521	1370	0.89
12	A	1443	1300	6.32
13	A	1382	1244	20.11
14	A	1334	1201	37.70
15	A	1261	1135	1.70
16	A	1186	1068	4.33
17	A	1142	1028	21.27
18	A	1012	911	3.23
19	A	943	849	2.86
20	A	728	655	19.50
21	A	644	580	131.72
22	A	439	395	1.33
23	A	360	324	5.50
24	A	285	257	0.35
25	A	259	233	0.38
26	A	212	191	11.53
27	A	109	98	9.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.545	-0.682	0.352
Cl2	-2.305	-0.183	-0.082
H3	-0.448	-1.695	0.014
H4	-0.477	-0.621	1.423
C5	0.430	0.254	-0.346
H6	0.328	0.192	-1.414
Cl7	2.150	-0.500	-0.021
C8	0.437	1.693	0.149
H9	-0.521	2.154	-0.057
H10	0.621	1.735	1.215
H11	1.208	2.260	-0.353

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8807	1.0730	1.0743	1.5204	2.1546	2.7259	2.5773	2.8650	2.8185	3.4954
Cl2	1.8807		2.3968	2.4078	2.7823	2.9743	4.4665	3.3304	2.9404	3.7313	4.2872
H3	1.0730	2.3968		1.7717	2.1680	2.4905	2.8597	3.5046	3.8506	3.7888	4.3032
H4	1.0743	2.4078	1.7717		2.1717	3.0586	3.0002	2.7952	3.1454	2.6083	3.7806
C5	1.5204	2.7823	2.1680	2.1717		1.0747	1.9056	1.5218	2.1442	2.1604	2.1512
H6	2.1546	2.9743	2.4905	3.0586	1.0747		2.3952	2.1697	2.5319	3.0624	2.4846
Cl7	2.7259	4.4665	2.8597	3.0002	1.9056	2.3952		2.7880	3.7654	2.9776	2.9351
C8	2.5773	3.3304	3.5046	2.7952	1.5218	2.1697	2.7880		1.0828	1.0823	1.0806
H9	2.8650	2.9404	3.8506	3.1454	2.1442	2.5319	3.7654	1.0828		1.7595	1.7569
H10	2.8185	3.7313	3.7888	2.6083	2.1604	3.0624	2.9776	1.0823	1.7595		1.7547
H11	3.4954	4.2872	4.3032	3.7806	2.1512	2.4846	2.9351	1.0806	1.7569	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.089	C1	C5	Cl7	104.876
C1	C5	C8	115.814	Cl2	C1	H3	105.168
Cl2	C1	H4	105.889	Cl2	C1	C5	109.325
H3	C1	H4	111.188	H3	C1	C5	112.278
H4	C1	C5	112.509	C5	C8	H9	109.671
C5	C8	H10	110.996	C5	C8	H11	110.354
H6	C5	Cl7	103.418	H6	C5	C8	112.221
Cl7	C5	C8	108.348	H9	C8	H10	108.714
H9	C8	H11	108.603	H10	C8	H11	108.446

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

using model chemistry: HF/SDD

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	-0.388
2	Cl	-0.147
3	H	0.265
4	H	0.245
5	C	-0.175
6	H	0.255
7	Cl	-0.160
8	C	-0.506
9	H	0.205
10	H	0.193
11	H	0.212

	x	y	z	Total
	-0.012	0.772	0.173	0.792
CHELPG
AIM
ESP

	x	y	z
x	10.351	-1.368	0.691
y	-1.368	5.825	-0.255
z	0.691	-0.255	4.805

<r²>	254.396
(<r²>)^1/2	15.950

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

using model chemistry: HF/SDD

States and conformations

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