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	hartrees
Energy at 0K	-66.065551
Energy at 298.15K	-66.069627
HF Energy	-66.065551
Nuclear repulsion energy	160.075370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3135	0.17
2	A₁	3205	3123	7.87
3	A₁	3169	3088	8.35
4	A₁	1598	1557	30.47
5	A₁	1429	1392	15.00
6	A₁	1117	1088	8.65
7	A₁	1074	1047	32.79
8	A₁	996	971	5.87
9	A₁	660	643	2.17
10	A₁	377	367	4.53
11	A₁	184	179	0.76
12	A₂	928	905	0.00
13	A₂	525	511	0.00
14	A₂	202	197	0.00
15	B₁	996	971	0.00
16	B₁	887	864	8.84
17	B₁	797	777	78.90
18	B₁	629	612	5.43
19	B₁	443	431	5.45
20	B₁	164	160	0.06
21	B₂	3198	3117	3.23
22	B₂	1592	1552	89.25
23	B₂	1476	1438	72.11
24	B₂	1328	1294	1.36
25	B₂	1298	1265	1.74
26	B₂	1195	1164	0.24
27	B₂	1086	1058	22.65
28	B₂	750	731	95.94
29	B₂	415	405	7.69
30	B₂	345	337	0.39

Atom	y (Å)	z (Å)
C1	0.000	2.119
C2	1.230	1.421
C3	-1.230	1.421
C4	1.203	0.012
C5	-1.203	0.012
C6	0.000	-0.722
Cl7	2.785	-0.908
Cl8	-2.785	-0.908
H9	0.000	3.206
H10	2.176	1.952
H11	-2.176	1.952
H12	0.000	-1.806

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4145	1.4145	2.4256	2.4256	2.8412	4.1137	4.1137	1.0871	2.1829	2.1829	3.9246
C2	1.4145		2.4609	1.4089	2.8118	2.4716	2.8008	4.6427	2.1677	1.0848	3.4481	3.4536
C3	1.4145	2.4609		2.8118	1.4089	2.4716	4.6427	2.8008	2.1677	3.4481	1.0848	3.4536
C4	2.4256	1.4089	2.8118		2.4060	1.4097	1.8309	4.0934	3.4124	2.1701	3.8965	2.1803
C5	2.4256	2.8118	1.4089	2.4060		1.4097	4.0934	1.8309	3.4124	3.8965	2.1701	2.1803
C6	2.8412	2.4716	2.4716	1.4097	1.4097		2.7917	2.7917	3.9282	3.4481	3.4481	1.0834
Cl7	4.1137	2.8008	4.6427	1.8309	4.0934	2.7917		5.5710	4.9684	2.9245	5.7274	2.9265
Cl8	4.1137	4.6427	2.8008	4.0934	1.8309	2.7917	5.5710		4.9684	5.7274	2.9245	2.9265
H9	1.0871	2.1677	2.1677	3.4124	3.4124	3.9282	4.9684	4.9684		2.5118	2.5118	5.0117
H10	2.1829	1.0848	3.4481	2.1701	3.8965	3.4481	2.9245	5.7274	2.5118		4.3530	4.3426
H11	2.1829	3.4481	1.0848	3.8965	2.1701	3.4481	5.7274	2.9245	2.5118	4.3530		4.3426
H12	3.9246	3.4536	3.4536	2.1803	2.1803	1.0834	2.9265	2.9265	5.0117	4.3426	4.3426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.434	C1	C2	H10	121.149
C1	C3	C5	118.434	C1	C3	H11	121.149
C2	C1	C3	120.897	C2	C1	H9	119.551
C2	C4	C6	122.537	C2	C4	Cl7	119.078
C3	C1	H9	119.551	C3	C5	C6	122.537
C3	C5	Cl8	119.078	C4	C2	H10	120.416
C4	C6	C5	117.159	C4	C6	H12	121.421
C5	C3	H11	120.416	C5	C6	H12	121.421
C6	C4	Cl7	118.384	C6	C5	Cl8	118.384

All results from a given calculation for C₆H₄Cl₂ (1,3-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	-0.151
2	C	-0.100
3	C	-0.100
4	C	-0.274
5	C	-0.274
6	C	-0.067
7	Cl	0.079
8	Cl	0.079
9	H	0.168
10	H	0.203
11	H	0.203
12	H	0.236

<r²>	247.845
(<r²>)^1/2	15.743

All results from a given calculation for C6H4Cl2 (1,3-dichlorobenzene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)