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	hartrees
Energy at 0K	-1151.381443
Energy at 298.15K	-1151.385743
HF Energy	-1151.381443
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3099	3.68
2	A₁	3237	3084	4.82
3	A₁	1653	1575	4.24
4	A₁	1502	1431	67.58
5	A₁	1331	1267	0.88
6	A₁	1186	1129	8.19
7	A₁	1164	1109	35.31
8	A₁	1070	1019	7.01
9	A₁	677	645	16.15
10	A₁	489	466	7.11
11	A₁	208	198	0.00
12	A₂	1014	966	0.00
13	A₂	881	839	0.00
14	A₂	724	690	0.00
15	A₂	530	505	0.00
16	A₂	137	131	0.00
17	B₁	973	927	0.97
18	B₁	772	736	54.51
19	B₁	450	429	5.28
20	B₁	239	228	0.91
21	B₂	3248	3094	1.97
22	B₂	3224	3071	1.00
23	B₂	1663	1584	7.29
24	B₂	1474	1404	18.90
25	B₂	1270	1210	2.49
26	B₂	1159	1104	0.99
27	B₂	1050	1000	36.33
28	B₂	756	720	18.80
29	B₂	432	411	0.73
30	B₂	341	325	0.16

Atom	y (Å)	z (Å)
C1	0.699	-0.028
C2	-0.699	-0.028
C3	1.392	1.183
C4	-1.392	1.183
C5	0.697	2.387
C6	-0.697	2.387
Cl7	1.604	-1.514
Cl8	-1.604	-1.514
H9	2.482	1.165
H10	-2.482	1.165
H11	1.249	3.328
H12	-1.249	3.328

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3989	1.3949	2.4169	2.4150	2.7896	1.7400	2.7412	2.1450	3.3979	3.4002	3.8803
C2	1.3989		2.4169	1.3949	2.7896	2.4150	2.7412	1.7400	3.3979	2.1450	3.8803	3.4002
C3	1.3949	2.4169		2.7849	1.3910	2.4116	2.7054	4.0313	1.0899	3.8748	2.1498	3.4028
C4	2.4169	1.3949	2.7849		2.4116	1.3910	4.0313	2.7054	3.8748	1.0899	3.4028	2.1498
C5	2.4150	2.7896	1.3910	2.4116		1.3936	4.0057	4.5294	2.1638	3.4059	1.0907	2.1612
C6	2.7896	2.4150	2.4116	1.3910	1.3936		4.5294	4.0057	3.4059	2.1638	2.1612	1.0907
Cl7	1.7400	2.7412	2.7054	4.0313	4.0057	4.5294		3.2072	2.8198	4.8860	4.8552	5.6200
Cl8	2.7412	1.7400	4.0313	2.7054	4.5294	4.0057	3.2072		4.8860	2.8198	5.6200	4.8552
H9	2.1450	3.3979	1.0899	3.8748	2.1638	3.4059	2.8198	4.8860		4.9645	2.4897	4.3128
H10	3.3979	2.1450	3.8748	1.0899	3.4059	2.1638	4.8860	2.8198	4.9645		4.3128	2.4897
H11	3.4002	3.8803	2.1498	3.4028	1.0907	2.1612	4.8552	5.6200	2.4897	4.3128		2.4981
H12	3.8803	3.4002	3.4028	2.1498	2.1612	1.0907	5.6200	4.8552	4.3128	2.4897	2.4981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.791	C1	C2	Cl8	121.306
C1	C3	C5	120.200	C1	C3	H9	118.854
C2	C1	C3	119.791	C2	C1	Cl7	121.306
C2	C4	C6	120.200	C2	C4	H10	118.854
C3	C1	Cl7	118.903	C3	C5	C6	120.009
C3	C5	H11	119.569	C4	C2	Cl8	118.903
C4	C6	C5	120.009	C4	C6	H12	119.569
C5	C3	H9	120.946	C5	C6	H12	120.422
C6	C4	H10	120.946	C6	C5	H11	120.422

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

using model chemistry: wB97X-D/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	-0.094
2	C	-0.094
3	C	0.092
4	C	0.092
5	C	0.005
6	C	0.005
7	Cl	-0.047
8	Cl	-0.047
9	H	0.024
10	H	0.024
11	H	0.020
12	H	0.020

<r²>	361.629
(<r²>)^1/2	19.017

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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