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	hartrees
Energy at 0K	-1145.758308
Energy at 298.15K	-1145.762559
HF Energy	-1145.758308
Nuclear repulsion energy	462.252770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3128	2.29
2	A₁	3224	3110	5.00
3	A₁	1610	1554	1.98
4	A₁	1515	1462	55.29
5	A₁	1314	1268	0.51
6	A₁	1232	1189	0.06
7	A₁	1152	1111	33.71
8	A₁	1060	1023	7.21
9	A₁	685	661	16.06
10	A₁	456	440	12.60
11	A₁	187	180	0.00
12	A₂	1041	1004	0.00
13	A₂	907	875	0.00
14	A₂	758	731	0.00
15	A₂	540	521	0.00
16	A₂	142	137	0.00
17	B₁	998	963	3.75
18	B₁	785	758	79.70
19	B₁	463	447	7.66
20	B₁	237	228	1.20
21	B₂	3238	3124	0.18
22	B₂	3210	3097	1.60
23	B₂	1606	1549	5.86
24	B₂	1495	1442	18.58
25	B₂	1317	1271	3.84
26	B₂	1164	1123	1.63
27	B₂	1070	1033	41.39
28	B₂	745	719	26.32
29	B₂	411	397	1.74
30	B₂	326	314	0.39

Atom	y (Å)	z (Å)
C1	0.693	0.007
C2	-0.693	0.007
C3	1.397	1.206
C4	-1.397	1.206
C5	0.699	2.414
C6	-0.699	2.414
Cl7	1.635	-1.547
Cl8	-1.635	-1.547
H9	2.479	1.185
H10	-2.479	1.185
H11	1.246	3.348
H12	-1.246	3.348

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3862	1.3905	2.4099	2.4069	2.7802	1.8169	2.7989	2.1390	3.3834	3.3867	3.8631
C2	1.3862		2.4099	1.3905	2.7802	2.4069	2.7989	1.8169	3.3834	2.1390	3.8631	3.3867
C3	1.3905	2.4099		2.7945	1.3953	2.4189	2.7631	4.0954	1.0817	3.8761	2.1476	3.4021
C4	2.4099	1.3905	2.7945		2.4189	1.3953	4.0954	2.7631	3.8761	1.0817	3.4021	2.1476
C5	2.4069	2.7802	1.3953	2.4189		1.3971	4.0698	4.5969	2.1634	3.4069	1.0828	2.1572
C6	2.7802	2.4069	2.4189	1.3953	1.3971		4.5969	4.0698	3.4069	2.1634	2.1572	1.0828
Cl7	1.8169	2.7989	2.7631	4.0954	4.0698	4.5969		3.2698	2.8587	4.9379	4.9105	5.6797
Cl8	2.7989	1.8169	4.0954	2.7631	4.5969	4.0698	3.2698		4.9379	2.8587	5.6797	4.9105
H9	2.1390	3.3834	1.0817	3.8761	2.1634	3.4069	2.8587	4.9379		4.9576	2.4904	4.3074
H10	3.3834	2.1390	3.8761	1.0817	3.4069	2.1634	4.9379	2.8587	4.9576		4.3074	2.4904
H11	3.3867	3.8631	2.1476	3.4021	1.0828	2.1572	4.9105	5.6797	2.4904	4.3074		2.4914
H12	3.8631	3.3867	3.4021	2.1476	2.1572	1.0828	5.6797	4.9105	4.3074	2.4904	2.4914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.424	C1	C2	Cl8	121.222
C1	C3	C5	119.526	C1	C3	H9	119.286
C2	C1	C3	120.424	C2	C1	Cl7	121.222
C2	C4	C6	119.526	C2	C4	H10	119.286
C3	C1	Cl7	118.354	C3	C5	C6	120.050
C3	C5	H11	119.600	C4	C2	Cl8	118.354
C4	C6	C5	120.050	C4	C6	H12	119.600
C5	C3	H9	121.188	C5	C6	H12	120.350
C6	C4	H10	121.188	C6	C5	H11	120.350

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)

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
1	C	-0.260
2	C	-0.260
3	C	-0.141
4	C	-0.141
5	C	-0.179
6	C	-0.179
7	Cl	0.146
8	Cl	0.146
9	H	0.227
10	H	0.227
11	H	0.207
12	H	0.207

<r²>	371.626
(<r²>)^1/2	19.278

All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)