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	hartrees
Energy at 0K	-66.192612
Energy at 298.15K	-66.196843
HF Energy	-66.192612
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3220	16.98
2	A₁	3204	3204	11.63
3	A₁	1622	1622	5.32
4	A₁	1495	1495	70.18
5	A₁	1283	1283	0.94
6	A₁	1178	1178	4.30
7	A₁	1155	1155	45.31
8	A₁	1051	1051	11.10
9	A₁	671	671	16.24
10	A₁	486	486	6.26
11	A₁	203	203	0.01
12	A₂	1004	1004	0.00
13	A₂	873	873	0.00
14	A₂	685	685	0.00
15	A₂	524	524	0.00
16	A₂	143	143	0.00
17	B₁	966	966	1.03
18	B₁	773	773	77.97
19	B₁	450	450	6.96
20	B₁	247	247	1.53
21	B₂	3213	3213	18.93
22	B₂	3194	3194	1.28
23	B₂	1632	1632	9.27
24	B₂	1464	1464	18.78
25	B₂	1266	1266	3.08
26	B₂	1149	1149	1.63
27	B₂	1047	1047	44.50
28	B₂	756	756	18.07
29	B₂	428	428	0.41
30	B₂	336	336	0.21

Atom	y (Å)	z (Å)
C1	0.702	-0.028
C2	-0.702	-0.028
C3	1.399	1.187
C4	-1.399	1.187
C5	0.700	2.397
C6	-0.700	2.397
Cl7	1.614	-1.520
Cl8	-1.614	-1.520
H9	2.485	1.170
H10	-2.485	1.170
H11	1.250	3.335
H12	-1.250	3.335

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4044	1.4012	2.4278	2.4253	2.8016	1.7487	2.7550	2.1484	3.4054	3.4070	3.8884
C2	1.4044		2.4278	1.4012	2.8016	2.4253	2.7550	1.7487	3.4054	2.1484	3.8884	3.4070
C3	1.4012	2.4278		2.7990	1.3975	2.4233	2.7162	4.0511	1.0861	3.8849	2.1524	3.4105
C4	2.4278	1.4012	2.7990		2.4233	1.3975	4.0511	2.7162	3.8849	1.0861	3.4105	2.1524
C5	2.4253	2.8016	1.3975	2.4233		1.4004	4.0228	4.5500	2.1663	3.4138	1.0868	2.1640
C6	2.8016	2.4253	2.4233	1.3975	1.4004		4.5500	4.0228	3.4138	2.1663	2.1640	1.0868
Cl7	1.7487	2.7550	2.7162	4.0511	4.0228	4.5500		3.2274	2.8283	4.9033	4.8686	5.6368
Cl8	2.7550	1.7487	4.0511	2.7162	4.5500	4.0228	3.2274		4.9033	2.8283	5.6368	4.8686
H9	2.1484	3.4054	1.0861	3.8849	2.1663	3.4138	2.8283	4.9033		4.9708	2.4920	4.3174
H10	3.4054	2.1484	3.8849	1.0861	3.4138	2.1663	4.9033	2.8283	4.9708		4.3174	2.4920
H11	3.4070	3.8884	2.1524	3.4105	1.0868	2.1640	4.8686	5.6368	2.4920	4.3174		2.5005
H12	3.8884	3.4070	3.4105	2.1524	2.1640	1.0868	5.6368	4.8686	4.3174	2.4920	2.5005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.843	C1	C2	Cl8	121.416
C1	C3	C5	120.130	C1	C3	H9	118.939
C2	C1	C3	119.843	C2	C1	Cl7	121.416
C2	C4	C6	120.130	C2	C4	H10	118.939
C3	C1	Cl7	118.741	C3	C5	C6	120.027
C3	C5	H11	119.566	C4	C2	Cl8	118.741
C4	C6	C5	120.027	C4	C6	H12	119.566
C5	C3	H9	120.931	C5	C6	H12	120.407
C6	C4	H10	120.931	C6	C5	H11	120.407

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

using model chemistry: wB97X-D/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	0.037
2	C	0.037
3	C	-0.259
4	C	-0.259
5	C	-0.218
6	C	-0.218
7	Cl	-0.050
8	Cl	-0.050
9	H	0.261
10	H	0.261
11	H	0.230
12	H	0.230

<r²>	224.969
(<r²>)^1/2	14.999

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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