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	hartrees
Energy at 0K	-1148.362932
Energy at 298.15K	-1148.367540
HF Energy	-1148.362932
Nuclear repulsion energy	464.031010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3436	3094	13.99
2	A₁	3416	3076	9.75
3	A₁	1765	1589	2.99
4	A₁	1625	1463	58.21
5	A₁	1345	1211	0.03
6	A₁	1274	1147	0.25
7	A₁	1235	1112	27.40
8	A₁	1125	1013	10.53
9	A₁	718	647	17.09
10	A₁	489	440	10.31
11	A₁	207	187	0.03
12	A₂	1149	1035	0.00
13	A₂	1008	907	0.00
14	A₂	809	729	0.00
15	A₂	575	517	0.00
16	A₂	149	134	0.00
17	B₁	1108	997	2.61
18	B₁	877	790	116.78
19	B₁	502	452	10.75
20	B₁	253	228	1.55
21	B₂	3429	3088	7.79
22	B₂	3401	3062	2.35
23	B₂	1770	1593	7.22
24	B₂	1589	1431	21.56
25	B₂	1407	1267	2.57
26	B₂	1244	1120	1.30
27	B₂	1122	1010	46.75
28	B₂	784	706	25.28
29	B₂	445	401	1.45
30	B₂	353	318	0.16

Atom	y (Å)	z (Å)
C1	0.693	-0.007
C2	-0.693	-0.007
C3	1.393	1.197
C4	-1.393	1.197
C5	0.698	2.402
C6	-0.698	2.402
Cl7	1.640	-1.533
Cl8	-1.640	-1.533
H9	2.463	1.184
H10	-2.463	1.184
H11	1.239	3.326
H12	-1.239	3.326

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3868	1.3920	2.4086	2.4091	2.7818	1.7962	2.7884	2.1333	3.3739	3.3775	3.8529
C2	1.3868		2.4086	1.3920	2.7818	2.4091	2.7884	1.7962	3.3739	2.1333	3.8529	3.3775
C3	1.3920	2.4086		2.7862	1.3920	2.4134	2.7408	4.0807	1.0704	3.8565	2.1353	3.3861
C4	2.4086	1.3920	2.7862		2.4134	1.3920	4.0807	2.7408	3.8565	1.0704	3.3861	2.1353
C5	2.4091	2.7818	1.3920	2.4134		1.3950	4.0468	4.5774	2.1453	3.3875	1.0712	2.1460
C6	2.7818	2.4091	2.4134	1.3920	1.3950		4.5774	4.0468	3.3875	2.1453	2.1460	1.0712
Cl7	1.7962	2.7884	2.7408	4.0807	4.0468	4.5774		3.2803	2.8392	4.9216	4.8759	5.6486
Cl8	2.7884	1.7962	4.0807	2.7408	4.5774	4.0468	3.2803		4.9216	2.8392	5.6486	4.8759
H9	2.1333	3.3739	1.0704	3.8565	2.1453	3.3875	2.8392	4.9216		4.9268	2.4672	4.2778
H10	3.3739	2.1333	3.8565	1.0704	3.3875	2.1453	4.9216	2.8392	4.9268		4.2778	2.4672
H11	3.3775	3.8529	2.1353	3.3861	1.0712	2.1460	4.8759	5.6486	2.4672	4.2778		2.4788
H12	3.8529	3.3775	3.3861	2.1353	2.1460	1.0712	5.6486	4.8759	4.2778	2.4672	2.4788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.177	C1	C2	Cl8	121.811
C1	C3	C5	119.844	C1	C3	H9	119.510
C2	C1	C3	120.177	C2	C1	Cl7	121.811
C2	C4	C6	119.844	C2	C4	H10	119.510
C3	C1	Cl7	118.012	C3	C5	C6	119.979
C3	C5	H11	119.631	C4	C2	Cl8	118.012
C4	C6	C5	119.979	C4	C6	H12	119.631
C5	C3	H9	120.645	C5	C6	H12	120.390
C6	C4	H10	120.645	C6	C5	H11	120.390

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

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	-0.034
2	C	-0.034
3	C	-0.179
4	C	-0.179
5	C	-0.203
6	C	-0.203
7	Cl	-0.063
8	Cl	-0.063
9	H	0.251
10	H	0.251
11	H	0.230
12	H	0.230

<r²>	370.171
(<r²>)^1/2	19.240

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

using model chemistry: HF/SDD

States and conformations

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