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	hartrees
Energy at 0K	-1151.493312
Energy at 298.15K	-1151.497545
HF Energy	-1151.493312
Nuclear repulsion energy	466.694189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3120	3.57
2	A₁	3200	3104	7.29
3	A₁	1620	1571	3.91
4	A₁	1485	1440	63.13
5	A₁	1333	1293	1.08
6	A₁	1172	1137	2.32
7	A₁	1144	1110	45.68
8	A₁	1059	1027	8.16
9	A₁	669	649	16.08
10	A₁	479	465	8.25
11	A₁	199	193	0.01
12	A₂	1001	971	0.00
13	A₂	876	850	0.00
14	A₂	716	694	0.00
15	A₂	526	510	0.00
16	A₂	137	133	0.00
17	B₁	964	935	1.10
18	B₁	767	744	46.46
19	B₁	449	436	4.15
20	B₁	235	228	0.74
21	B₂	3212	3116	3.06
22	B₂	3186	3091	1.31
23	B₂	1627	1578	7.53
24	B₂	1458	1414	17.12
25	B₂	1265	1227	3.15
26	B₂	1145	1111	1.08
27	B₂	1038	1007	36.78
28	B₂	746	723	20.78
29	B₂	428	415	0.87
30	B₂	338	328	0.25

Atom	y (Å)	z (Å)
C1	0.702	-0.027
C2	-0.702	-0.027
C3	1.396	1.188
C4	-1.396	1.188
C5	0.699	2.396
C6	-0.699	2.396
Cl7	1.613	-1.521
Cl8	-1.613	-1.521
H9	2.487	1.170
H10	-2.487	1.170
H11	1.252	3.337
H12	-1.252	3.337

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4036	1.3990	2.4242	2.4226	2.7984	1.7496	2.7546	2.1486	3.4055	3.4084	3.8900
C2	1.4036		2.4242	1.3990	2.7984	2.4226	2.7546	1.7496	3.4055	2.1486	3.8900	3.4084
C3	1.3990	2.4242		2.7927	1.3951	2.4185	2.7169	4.0483	1.0905	3.8830	2.1540	3.4108
C4	2.4242	1.3990	2.7927		2.4185	1.3951	4.0483	2.7169	3.8830	1.0905	3.4108	2.1540
C5	2.4226	2.7984	1.3951	2.4185		1.3975	4.0217	4.5477	2.1681	3.4134	1.0916	2.1660
C6	2.7984	2.4226	2.4185	1.3951	1.3975		4.5477	4.0217	3.4134	2.1681	2.1660	1.0916
Cl7	1.7496	2.7546	2.7169	4.0483	4.0217	4.5477		3.2252	2.8285	4.9031	4.8708	5.6393
Cl8	2.7546	1.7496	4.0483	2.7169	4.5477	4.0217	3.2252		4.9031	2.8285	5.6393	4.8708
H9	2.1486	3.4055	1.0905	3.8830	2.1681	3.4134	2.8285	4.9031		4.9733	2.4943	4.3216
H10	3.4055	2.1486	3.8830	1.0905	3.4134	2.1681	4.9031	2.8285	4.9733		4.3216	2.4943
H11	3.4084	3.8900	2.1540	3.4108	1.0916	2.1660	4.8708	5.6393	2.4943	4.3216		2.5043
H12	3.8900	3.4084	3.4108	2.1540	2.1660	1.0916	5.6393	4.8708	4.3216	2.4943	2.5043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.766	C1	C2	Cl8	121.371
C1	C3	C5	120.235	C1	C3	H9	118.809
C2	C1	C3	119.766	C2	C1	Cl7	121.371
C2	C4	C6	120.235	C2	C4	H10	118.809
C3	C1	Cl7	118.863	C3	C5	C6	119.999
C3	C5	H11	119.541	C4	C2	Cl8	118.863
C4	C6	C5	119.999	C4	C6	H12	119.541
C5	C3	H9	120.956	C5	C6	H12	120.459
C6	C4	H10	120.956	C6	C5	H11	120.459

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.076
2	C	-0.076
3	C	0.122
4	C	0.122
5	C	0.041
6	C	0.041
7	Cl	-0.058
8	Cl	-0.058
9	H	-0.013
10	H	-0.013
11	H	-0.016
12	H	-0.016

<r²>	364.466
(<r²>)^1/2	19.091

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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