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	hartrees
Energy at 0K	-1151.442091
Energy at 298.15K	-1151.446293
HF Energy	-1151.442091
Nuclear repulsion energy	467.315263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3098	4.25
2	A₁	3208	3083	8.59
3	A₁	1625	1561	3.39
4	A₁	1500	1441	60.10
5	A₁	1330	1277	0.78
6	A₁	1190	1143	0.63
7	A₁	1149	1104	47.92
8	A₁	1064	1022	8.36
9	A₁	671	645	16.65
10	A₁	480	461	8.69
11	A₁	202	194	0.01
12	A₂	989	951	0.00
13	A₂	868	834	0.00
14	A₂	705	677	0.00
15	A₂	522	502	0.00
16	A₂	138	132	0.00
17	B₁	952	914	1.80
18	B₁	767	737	51.59
19	B₁	449	432	3.30
20	B₁	236	227	0.47
21	B₂	3220	3094	3.96
22	B₂	3195	3070	1.54
23	B₂	1633	1569	7.47
24	B₂	1471	1413	17.74
25	B₂	1281	1231	3.22
26	B₂	1156	1110	1.91
27	B₂	1040	999	40.06
28	B₂	748	719	20.93
29	B₂	430	413	0.88
30	B₂	339	326	0.28

Atom	y (Å)	z (Å)
C1	0.701	-0.027
C2	-0.701	-0.027
C3	1.394	1.186
C4	-1.394	1.186
C5	0.698	2.392
C6	-0.698	2.392
Cl7	1.614	-1.518
Cl8	-1.614	-1.518
H9	2.478	1.169
H10	-2.478	1.169
H11	1.248	3.327
H12	-1.248	3.327

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4011	1.3969	2.4204	2.4185	2.7936	1.7484	2.7530	2.1426	3.3964	3.3984	3.8788
C2	1.4011		2.4204	1.3969	2.7936	2.4185	2.7530	1.7484	3.3964	2.1426	3.8788	3.3984
C3	1.3969	2.4204		2.7885	1.3927	2.4146	2.7123	4.0444	1.0842	3.8726	2.1466	3.4008
C4	2.4204	1.3969	2.7885		2.4146	1.3927	4.0444	2.7123	3.8726	1.0842	3.4008	2.1466
C5	2.4185	2.7936	1.3927	2.4146		1.3952	4.0153	4.5416	2.1600	3.4032	1.0852	2.1584
C6	2.7936	2.4185	2.4146	1.3927	1.3952		4.5416	4.0153	3.4032	2.1600	2.1584	1.0852
Cl7	1.7484	2.7530	2.7123	4.0444	4.0153	4.5416		3.2276	2.8224	4.8953	4.8588	5.6268
Cl8	2.7530	1.7484	4.0444	2.7123	4.5416	4.0153	3.2276		4.8953	2.8224	5.6268	4.8588
H9	2.1426	3.3964	1.0842	3.8726	2.1600	3.4032	2.8224	4.8953		4.9567	2.4845	4.3058
H10	3.3964	2.1426	3.8726	1.0842	3.4032	2.1600	4.8953	2.8224	4.9567		4.3058	2.4845
H11	3.3984	3.8788	2.1466	3.4008	1.0852	2.1584	4.8588	5.6268	2.4845	4.3058		2.4950
H12	3.8788	3.3984	3.4008	2.1466	2.1584	1.0852	5.6268	4.8588	4.3058	2.4845	2.4950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.774	C1	C2	Cl8	121.490
C1	C3	C5	120.212	C1	C3	H9	118.893
C2	C1	C3	119.774	C2	C1	Cl7	121.490
C2	C4	C6	120.212	C2	C4	H10	118.893
C3	C1	Cl7	118.735	C3	C5	C6	120.013
C3	C5	H11	119.543	C4	C2	Cl8	118.735
C4	C6	C5	120.013	C4	C6	H12	119.543
C5	C3	H9	120.894	C5	C6	H12	120.444
C6	C4	H10	120.894	C6	C5	H11	120.444

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

using model chemistry: B3LYPultrafine/6-31G**

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	-0.088
2	C	-0.088
3	C	-0.066
4	C	-0.066
5	C	-0.080
6	C	-0.080
7	Cl	0.014
8	Cl	0.014
9	H	0.118
10	H	0.118
11	H	0.102
12	H	0.102

<r²>	363.468
(<r²>)^1/2	19.065

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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