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	hartrees
Energy at 0K	-1145.053817
Energy at 298.15K	-1145.057887
HF Energy	-1145.053817
Nuclear repulsion energy	460.904690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3141	1.93
2	A₁	3152	3123	4.06
3	A₁	1566	1551	3.31
4	A₁	1465	1452	60.79
5	A₁	1322	1310	0.48
6	A₁	1195	1184	0.34
7	A₁	1125	1115	39.11
8	A₁	1034	1025	7.66
9	A₁	663	657	16.32
10	A₁	450	446	12.28
11	A₁	183	182	0.00
12	A₂	987	978	0.00
13	A₂	859	851	0.00
14	A₂	723	716	0.00
15	A₂	519	514	0.00
16	A₂	137	136	0.00
17	B₁	945	937	3.63
18	B₁	750	743	84.76
19	B₁	443	439	8.52
20	B₁	229	227	1.65
21	B₂	3165	3136	0.10
22	B₂	3139	3110	1.36
23	B₂	1558	1544	7.40
24	B₂	1445	1432	19.24
25	B₂	1274	1262	3.67
26	B₂	1132	1122	1.28
27	B₂	1035	1025	40.64
28	B₂	726	720	26.47
29	B₂	404	401	1.40
30	B₂	317	315	0.44

Atom	y (Å)	z (Å)
C1	0.698	0.004
C2	-0.698	0.004
C3	1.406	1.210
C4	-1.406	1.210
C5	0.703	2.424
C6	-0.703	2.424
Cl7	1.631	-1.552
Cl8	-1.631	-1.552
H9	2.497	1.186
H10	-2.497	1.186
H11	1.255	3.366
H12	-1.255	3.366

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3956	1.3984	2.4249	2.4202	2.7962	1.8141	2.8006	2.1526	3.4063	3.4081	3.8881
C2	1.3956		2.4249	1.3984	2.7962	2.4202	2.8006	1.8141	3.4063	2.1526	3.8881	3.4081
C3	1.3984	2.4249		2.8120	1.4035	2.4333	2.7706	4.1048	1.0910	3.9028	2.1618	3.4249
C4	2.4249	1.3984	2.8120		2.4333	1.4035	4.1048	2.7706	3.9028	1.0910	3.4249	2.1618
C5	2.4202	2.7962	1.4035	2.4333		1.4051	4.0829	4.6102	2.1798	3.4305	1.0919	2.1722
C6	2.7962	2.4202	2.4333	1.4035	1.4051		4.6102	4.0829	3.4305	2.1798	2.1722	1.0919
Cl7	1.8141	2.8006	2.7706	4.1048	4.0829	4.6102		3.2620	2.8716	4.9532	4.9324	5.7021
Cl8	2.8006	1.8141	4.1048	2.7706	4.6102	4.0829	3.2620		4.9532	2.8716	5.7021	4.9324
H9	2.1526	3.4063	1.0910	3.9028	2.1798	3.4305	2.8716	4.9532		4.9934	2.5090	4.3389
H10	3.4063	2.1526	3.9028	1.0910	3.4305	2.1798	4.9532	2.8716	4.9934		4.3389	2.5090
H11	3.4081	3.8881	2.1618	3.4249	1.0919	2.1722	4.9324	5.7021	2.5090	4.3389		2.5094
H12	3.8881	3.4081	3.4249	2.1618	2.1722	1.0919	5.7021	4.9324	4.3389	2.5090	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.427	C1	C2	Cl8	120.956
C1	C3	C5	119.492	C1	C3	H9	119.191
C2	C1	C3	120.427	C2	C1	Cl7	120.956
C2	C4	C6	119.492	C2	C4	H10	119.191
C3	C1	Cl7	118.616	C3	C5	C6	120.080
C3	C5	H11	119.545	C4	C2	Cl8	118.616
C4	C6	C5	120.080	C4	C6	H12	119.545
C5	C3	H9	121.317	C5	C6	H12	120.375
C6	C4	H10	121.317	C6	C5	H11	120.375

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

using model chemistry: PBEPBE/3-21G

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	-0.277
2	C	-0.277
3	C	-0.151
4	C	-0.151
5	C	-0.191
6	C	-0.191
7	Cl	0.166
8	Cl	0.166
9	H	0.235
10	H	0.235
11	H	0.217
12	H	0.217

<r²>	373.161
(<r²>)^1/2	19.317

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

using model chemistry: PBEPBE/3-21G

States and conformations

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