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	hartrees
Energy at 0K	-1150.861344
Energy at 298.15K	-1150.865302
HF Energy	-1150.861344
Nuclear repulsion energy	466.800567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3109	2.70
2	A₁	3129	3094	5.53
3	A₁	1567	1549	4.28
4	A₁	1445	1428	66.33
5	A₁	1324	1309	1.43
6	A₁	1155	1142	0.99
7	A₁	1113	1100	52.98
8	A₁	1035	1023	11.34
9	A₁	653	646	16.39
10	A₁	468	463	8.21
11	A₁	195	193	0.03
12	A₂	902	892	0.00
13	A₂	815	806	0.00
14	A₂	601	595	0.00
15	A₂	487	482	0.00
16	A₂	129	128	0.00
17	B₁	889	879	0.85
18	B₁	730	722	62.85
19	B₁	424	420	6.18
20	B₁	225	222	1.63
21	B₂	3139	3104	1.96
22	B₂	3117	3082	1.14
23	B₂	1572	1554	9.30
24	B₂	1420	1404	18.44
25	B₂	1238	1224	3.01
26	B₂	1122	1109	0.64
27	B₂	1012	1000	39.40
28	B₂	729	721	21.48
29	B₂	419	414	0.70
30	B₂	329	326	0.40

Atom	y (Å)	z (Å)
C1	0.702	-0.026
C2	-0.702	-0.026
C3	1.396	1.188
C4	-1.396	1.188
C5	0.699	2.396
C6	-0.699	2.396
Cl7	1.611	-1.521
Cl8	-1.611	-1.521
H9	2.486	1.170
H10	-2.486	1.170
H11	1.252	3.336
H12	-1.252	3.336

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4037	1.3983	2.4238	2.4215	2.7974	1.7499	2.7539	2.1481	3.4051	3.4064	3.8883
C2	1.4037		2.4238	1.3983	2.7974	2.4215	2.7539	1.7499	3.4051	2.1481	3.8883	3.4064
C3	1.3983	2.4238		2.7924	1.3947	2.4181	2.7177	4.0473	1.0902	3.8825	2.1527	3.4099
C4	2.4238	1.3983	2.7924		2.4181	1.3947	4.0473	2.7177	3.8825	1.0902	3.4099	2.1527
C5	2.4215	2.7974	1.3947	2.4181		1.3973	4.0217	4.5470	2.1674	3.4126	1.0910	2.1656
C6	2.7974	2.4215	2.4181	1.3947	1.3973		4.5470	4.0217	3.4126	2.1674	2.1656	1.0910
Cl7	1.7499	2.7539	2.7177	4.0473	4.0217	4.5470		3.2213	2.8302	4.9019	4.8703	5.6380
Cl8	2.7539	1.7499	4.0473	2.7177	4.5470	4.0217	3.2213		4.9019	2.8302	5.6380	4.8703
H9	2.1481	3.4051	1.0902	3.8825	2.1674	3.4126	2.8302	4.9019		4.9726	2.4926	4.3205
H10	3.4051	2.1481	3.8825	1.0902	3.4126	2.1674	4.9019	2.8302	4.9726		4.3205	2.4926
H11	3.4064	3.8883	2.1527	3.4099	1.0910	2.1656	4.8703	5.6380	2.4926	4.3205		2.5045
H12	3.8883	3.4064	3.4099	2.1527	2.1656	1.0910	5.6380	4.8703	4.3205	2.4926	2.5045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.772	C1	C2	Cl8	121.288
C1	C3	C5	120.221	C1	C3	H9	118.836
C2	C1	C3	119.772	C2	C1	Cl7	121.288
C2	C4	C6	120.221	C2	C4	H10	118.836
C3	C1	Cl7	118.940	C3	C5	C6	120.007
C3	C5	H11	119.502	C4	C2	Cl8	118.940
C4	C6	C5	120.007	C4	C6	H12	119.502
C5	C3	H9	120.943	C5	C6	H12	120.491
C6	C4	H10	120.943	C6	C5	H11	120.491

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

using model chemistry: PBEPBE/TZVP

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	-0.062
2	C	-0.062
3	C	-0.040
4	C	-0.040
5	C	-0.097
6	C	-0.097
7	Cl	-0.043
8	Cl	-0.043
9	H	0.128
10	H	0.128
11	H	0.115
12	H	0.115

<r²>	364.529
(<r²>)^1/2	19.093

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

using model chemistry: PBEPBE/TZVP

States and conformations

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