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	hartrees
Energy at 0K	-1033.174868
Energy at 298.15K	-1033.181480
Nuclear repulsion energy	267.093240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3138	1.57
2	A	3096	3079	6.77
3	A	3076	3059	0.58
4	A	3072	3055	6.86
5	A	3053	3036	4.75
6	A	2992	2975	3.76
7	A	1523	1514	6.00
8	A	1516	1508	10.56
9	A	1489	1481	7.48
10	A	1424	1417	15.76
11	A	1371	1363	2.67
12	A	1252	1245	2.35
13	A	1232	1226	5.73
14	A	1170	1163	35.51
15	A	1114	1108	4.33
16	A	1043	1037	3.15
17	A	1014	1008	18.49
18	A	900	895	4.96
19	A	834	830	2.70
20	A	621	617	18.85
21	A	576	572	94.30
22	A	402	400	1.39
23	A	316	314	3.94
24	A	253	252	0.29
25	A	248	247	0.26
26	A	188	187	11.46
27	A	110	109	7.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.512	-0.705	0.348
Cl2	-2.341	-0.193	-0.077
H3	-0.424	-1.733	-0.014
H4	-0.440	-0.638	1.438
C5	0.418	0.265	-0.367
H6	0.320	0.195	-1.456
Cl7	2.195	-0.486	-0.019
C8	0.404	1.701	0.156
H9	-0.598	2.128	-0.020
H10	0.616	1.719	1.236
H11	1.153	2.310	-0.369

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.9460	1.0932	1.0943	1.5227	2.1812	2.7408	2.5820	2.8588	2.8175	3.5189
Cl2	1.9460		2.4600	2.4711	2.8117	3.0214	4.5455	3.3424	2.9030	3.7576	4.3076
H3	1.0932	2.4600		1.8191	2.1963	2.5195	2.9002	3.5362	3.8651	3.8157	4.3543
H4	1.0943	2.4711	1.8191		2.1931	3.1057	3.0151	2.7974	3.1310	2.5904	3.8073
C5	1.5227	2.8117	2.1963	2.1931		1.0954	1.9598	1.5286	2.1507	2.1732	2.1736
H6	2.1812	3.0214	2.5195	3.1057	1.0954		2.4584	2.2071	2.5764	3.1070	2.5196
Cl7	2.7408	4.5455	2.9002	3.0151	1.9598	2.4584		2.8325	3.8255	2.9886	3.0048
C8	2.5820	3.3424	3.5362	2.7974	1.5286	2.2071	2.8325		1.1030	1.1007	1.0993
H9	2.8588	2.9030	3.8651	3.1310	2.1507	2.5764	3.8255	1.1030		1.7942	1.7944
H10	2.8175	3.7576	3.8157	2.5904	2.1732	3.1070	2.9886	1.1007	1.7942		1.7928
H11	3.5189	4.3076	4.3543	3.8073	2.1736	2.5196	3.0048	1.0993	1.7944	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.805	C1	C5	Cl7	103.100
C1	C5	C8	115.599	Cl2	C1	H3	104.556
Cl2	C1	H4	105.270	Cl2	C1	C5	107.680
H3	C1	H4	112.527	H3	C1	C5	113.168
H4	C1	C5	112.834	C5	C8	H9	108.543
C5	C8	H10	110.435	C5	C8	H11	110.545
H6	C5	Cl7	103.512	H6	C5	C8	113.491
Cl7	C5	C8	107.942	H9	C8	H10	109.007
H9	C8	H11	109.125	H10	C8	H11	109.155

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

using model chemistry: BLYP/3-21G

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	-0.448
2	Cl	-0.068
3	H	0.263
4	H	0.255
5	C	-0.329
6	H	0.259
7	Cl	-0.066
8	C	-0.508
9	H	0.224
10	H	0.205
11	H	0.212

	x	y	z	Total
	0.049	0.736	0.131	0.750
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	260.220
(<r²>)^1/2	16.131

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

using model chemistry: BLYP/3-21G

States and conformations

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