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	hartrees
Energy at 0K	-66.060911
Energy at 298.15K	-66.065025
HF Energy	-66.060911
Nuclear repulsion energy	162.208884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3119	10.29
2	A₁	3179	3098	14.88
3	A₁	1596	1555	4.28
4	A₁	1475	1438	60.28
5	A₁	1318	1284	0.00
6	A₁	1193	1163	0.15
7	A₁	1128	1099	37.09
8	A₁	1035	1008	12.45
9	A₁	656	639	16.68
10	A₁	452	440	10.47
11	A₁	190	185	0.00
12	A₂	999	974	0.00
13	A₂	879	856	0.00
14	A₂	644	627	0.00
15	A₂	513	500	0.00
16	A₂	135	131	0.00
17	B₁	968	944	1.10
18	B₁	785	765	83.03
19	B₁	449	437	7.38
20	B₁	230	224	1.58
21	B₂	3194	3113	10.61
22	B₂	3162	3082	2.79
23	B₂	1594	1553	9.55
24	B₂	1444	1408	19.55
25	B₂	1271	1239	2.71
26	B₂	1138	1109	1.24
27	B₂	1019	993	46.96
28	B₂	725	706	25.46
29	B₂	408	397	1.07
30	B₂	322	314	0.33

Atom	y (Å)	z (Å)
C1	0.706	-0.005
C2	-0.706	-0.005
C3	1.415	1.216
C4	-1.415	1.216
C5	0.707	2.438
C6	-0.707	2.438
Cl7	1.659	-1.557
Cl8	-1.659	-1.557
H9	2.501	1.199
H10	-2.501	1.199
H11	1.257	3.375
H12	-1.257	3.375

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4122	1.4123	2.4478	2.4431	2.8223	1.8210	2.8288	2.1610	3.4253	3.4250	3.9092
C2	1.4122		2.4478	1.4123	2.8223	2.4431	2.8288	1.8210	3.4253	2.1610	3.9092	3.4250
C3	1.4123	2.4478		2.8306	1.4123	2.4488	2.7837	4.1402	1.0855	3.9160	2.1648	3.4358
C4	2.4478	1.4123	2.8306		2.4488	1.4123	4.1402	2.7837	3.9160	1.0855	3.4358	2.1648
C5	2.4431	2.8223	1.4123	2.4488		1.4138	4.1068	4.6429	2.1801	3.4386	1.0869	2.1764
C6	2.8223	2.4431	2.4488	1.4123	1.4138		4.6429	4.1068	3.4386	2.1801	2.1764	1.0869
Cl7	1.8210	2.8288	2.7837	4.1402	4.1068	4.6429		3.3182	2.8814	4.9897	4.9484	5.7298
Cl8	2.8288	1.8210	4.1402	2.7837	4.6429	4.1068	3.3182		4.9897	2.8814	5.7298	4.9484
H9	2.1610	3.4253	1.0855	3.9160	2.1801	3.4386	2.8814	4.9897		5.0013	2.5064	4.3427
H10	3.4253	2.1610	3.9160	1.0855	3.4386	2.1801	4.9897	2.8814	5.0013		4.3427	2.5064
H11	3.4250	3.9092	2.1648	3.4358	1.0869	2.1764	4.9484	5.7298	2.5064	4.3427		2.5147
H12	3.9092	3.4250	3.4358	2.1648	2.1764	1.0869	5.7298	4.9484	4.3427	2.5064	2.5147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.143	C1	C2	Cl8	121.555
C1	C3	C5	119.752	C1	C3	H9	119.232
C2	C1	C3	120.143	C2	C1	Cl7	121.555
C2	C4	C6	119.752	C2	C4	H10	119.232
C3	C1	Cl7	118.302	C3	C5	C6	120.104
C3	C5	H11	119.469	C4	C2	Cl8	118.302
C4	C6	C5	120.104	C4	C6	H12	119.469
C5	C3	H9	121.015	C5	C6	H12	120.427
C6	C4	H10	121.015	C6	C5	H11	120.427

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

using model chemistry: B3LYP/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	-0.261
2	C	-0.261
3	C	-0.110
4	C	-0.110
5	C	-0.133
6	C	-0.133
7	Cl	0.143
8	Cl	0.143
9	H	0.194
10	H	0.194
11	H	0.167
12	H	0.167

<r²>	232.957
(<r²>)^1/2	15.263

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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