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	hartrees
Energy at 0K	-1033.299962
Energy at 298.15K	-1033.306753
Nuclear repulsion energy	270.021050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3121	0.55
2	A	3178	3066	4.11
3	A	3154	3043	0.74
4	A	3151	3041	6.02
5	A	3134	3024	3.78
6	A	3069	2961	3.58
7	A	1558	1504	7.35
8	A	1553	1498	11.44
9	A	1525	1472	9.96
10	A	1467	1415	18.78
11	A	1409	1360	1.60
12	A	1302	1256	2.59
13	A	1275	1230	5.91
14	A	1216	1173	36.78
15	A	1154	1114	3.91
16	A	1083	1045	3.67
17	A	1050	1013	19.59
18	A	930	898	5.36
19	A	866	835	2.56
20	A	667	644	16.89
21	A	615	594	93.76
22	A	414	400	1.16
23	A	334	322	3.64
24	A	266	257	0.34
25	A	257	248	0.26
26	A	197	190	10.80
27	A	112	108	7.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.517	-0.700	0.346
Cl2	-2.313	-0.188	-0.078
H3	-0.426	-1.723	-0.007
H4	-0.440	-0.631	1.429
C5	0.421	0.254	-0.363
H6	0.317	0.188	-1.445
Cl7	2.169	-0.480	-0.019
C8	0.400	1.682	0.154
H9	-0.594	2.107	-0.022
H10	0.611	1.701	1.228
H11	1.145	2.290	-0.365

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.9152	1.0863	1.0874	1.5142	2.1655	2.7193	2.5593	2.8316	2.7948	3.4930
Cl2	1.9152		2.4335	2.4440	2.7841	2.9873	4.4918	3.3031	2.8675	3.7172	4.2631
H3	1.0863	2.4335		1.8040	2.1803	2.5039	2.8772	3.5075	3.8335	3.7845	4.3236
H4	1.0874	2.4440	1.8040		2.1763	3.0820	2.9875	2.7713	3.1021	2.5656	3.7759
C5	1.5142	2.7841	2.1803	2.1763		1.0883	1.9271	1.5189	2.1400	2.1585	2.1599
H6	2.1655	2.9873	2.5039	3.0820	1.0883		2.4312	2.1898	2.5564	3.0846	2.5032
Cl7	2.7193	4.4918	2.8772	2.9875	1.9271	2.4312		2.7993	3.7855	2.9565	2.9733
C8	2.5593	3.3031	3.5075	2.7713	1.5189	2.1898	2.7993		1.0954	1.0937	1.0923
H9	2.8316	2.8675	3.8335	3.1021	2.1400	2.5564	3.7855	1.0954		1.7823	1.7819
H10	2.7948	3.7172	3.7845	2.5656	2.1585	3.0846	2.9565	1.0937	1.7823		1.7798
H11	3.4930	4.2631	4.3236	3.7759	2.1599	2.5032	2.9733	1.0923	1.7819	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.580	C1	C5	Cl7	103.756
C1	C5	C8	115.089	Cl2	C1	H3	104.955
Cl2	C1	H4	105.639	Cl2	C1	C5	107.984
H3	C1	H4	112.178	H3	C1	C5	112.912
H4	C1	C5	112.513	C5	C8	H9	108.801
C5	C8	H10	110.363	C5	C8	H11	110.555
H6	C5	Cl7	103.969	H6	C5	C8	113.227
Cl7	C5	C8	108.063	H9	C8	H10	109.008
H9	C8	H11	109.075	H10	C8	H11	109.009

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

using model chemistry: B3LYP/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	ESP
1	C	-0.485	-0.299
2	Cl	-0.057	-0.183
3	H	0.279	0.197
4	H	0.271	0.214
5	C	-0.372	0.117
6	H	0.278	0.154
7	Cl	-0.053	-0.234
8	C	-0.539	-0.400
9	H	0.236	0.143
10	H	0.217	0.153
11	H	0.225	0.138

	x	y	z	Total
	0.027	0.703	0.136	0.717
CHELPG
AIM
ESP	-0.019	0.691	0.129	0.703

	x	y	z
x	11.021	-1.154	0.545
y	-1.154	5.996	-0.190
z	0.545	-0.190	4.898

<r²>	255.144
(<r²>)^1/2	15.973

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

using model chemistry: B3LYP/3-21G

States and conformations

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