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	hartrees
Energy at 0K	-49.258505
Energy at 298.15K	-49.265549
Nuclear repulsion energy	96.504399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3376	3080	5.64
2	A	3313	3023	13.62
3	A	3279	2992	19.22
4	A	3277	2990	10.97
5	A	3265	2980	13.23
6	A	3172	2895	16.00
7	A	1635	1492	7.95
8	A	1627	1485	7.80
9	A	1612	1471	8.15
10	A	1568	1431	11.83
11	A	1509	1377	1.52
12	A	1438	1312	7.02
13	A	1375	1255	21.86
14	A	1328	1212	38.58
15	A	1250	1140	1.70
16	A	1187	1083	4.94
17	A	1133	1034	22.95
18	A	1000	913	2.67
19	A	937	855	2.75
20	A	741	676	26.78
21	A	654	596	142.20
22	A	432	394	1.75
23	A	360	329	5.52
24	A	285	260	0.50
25	A	251	229	0.47
26	A	211	192	12.28
27	A	108	98	9.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.657	-0.752	0.329
Cl2	-2.351	-0.104	-0.146
H3	-0.646	-1.777	0.004
H4	-0.606	-0.683	1.403
C5	0.420	0.083	-0.360
H6	0.319	0.033	-1.431
Cl7	2.047	-0.838	-0.026
C8	0.560	1.519	0.142
H9	-0.349	2.069	-0.077
H10	0.732	1.542	1.212
H11	1.388	2.012	-0.351

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8744	1.0757	1.0770	1.5272	2.1608	2.7287	2.5836	2.8671	2.8233	3.5053
Cl2	1.8744		2.3933	2.4039	2.7849	2.9660	4.4600	3.3449	2.9555	3.7495	4.3013
H3	1.0757	2.3933		1.7765	2.1750	2.5038	2.8521	3.5128	3.8590	3.7913	4.3154
H4	1.0770	2.4039	1.7765		2.1783	3.0658	3.0169	2.7924	3.1352	2.6029	3.7832
C5	1.5272	2.7849	2.1750	2.1783		1.0775	1.8997	1.5271	2.1483	2.1665	2.1581
H6	2.1608	2.9660	2.5038	3.0658	1.0775		2.3917	2.1772	2.5353	3.0712	2.4954
Cl7	2.7287	4.4600	2.8521	3.0169	1.8997	2.3917		2.7922	3.7680	2.9870	2.9431
C8	2.5836	3.3449	3.5128	2.7924	1.5271	2.1772	2.7922		1.0848	1.0843	1.0826
H9	2.8671	2.9555	3.8590	3.1352	2.1483	2.5353	3.7680	1.0848		1.7634	1.7602
H10	2.8233	3.7495	3.7913	2.6029	2.1665	3.0712	2.9870	1.0843	1.7634		1.7587
H11	3.5053	4.3013	4.3154	3.7832	2.1581	2.4954	2.9431	1.0826	1.7602	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.925	C1	C5	Cl7	105.029
C1	C5	C8	115.527	Cl2	C1	H3	105.204
Cl2	C1	H4	105.888	Cl2	C1	C5	109.484
H3	C1	H4	111.232	H3	C1	C5	112.191
H4	C1	C5	112.379	C5	C8	H9	109.507
C5	C8	H10	110.979	C5	C8	H11	110.415
H6	C5	Cl7	103.425	H6	C5	C8	112.270
Cl7	C5	C8	108.653	H9	C8	H10	108.772
H9	C8	H11	108.608	H10	C8	H11	108.507

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

using model chemistry: HF/CEP-121G

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	-0.383
2	Cl	-0.076
3	H	0.230
4	H	0.213
5	C	-0.218
6	H	0.213
7	Cl	-0.092
8	C	-0.416
9	H	0.182
10	H	0.164
11	H	0.182

	x	y	z	Total
	0.038	0.831	0.216	0.860
CHELPG
AIM
ESP

	x	y	z
x	10.942	-1.696	0.680
y	-1.696	6.864	-0.327
z	0.680	-0.327	5.519

<r²>	142.383
(<r²>)^1/2	11.932

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

using model chemistry: HF/CEP-121G

States and conformations

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