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	hartrees
Energy at 0K	-1151.509498
Energy at 298.15K	-1151.513727
HF Energy	-1151.509498
Nuclear repulsion energy	466.649307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3120	2.86
2	A₁	3200	3105	6.36
3	A₁	1611	1563	4.95
4	A₁	1477	1434	60.68
5	A₁	1326	1287	0.93
6	A₁	1175	1140	0.85
7	A₁	1140	1106	44.91
8	A₁	1055	1024	10.15
9	A₁	668	648	15.27
10	A₁	477	463	7.94
11	A₁	199	193	0.02
12	A₂	995	965	0.00
13	A₂	867	841	0.00
14	A₂	719	698	0.00
15	A₂	530	514	0.00
16	A₂	135	131	0.00
17	B₁	957	929	1.45
18	B₁	757	735	63.38
19	B₁	451	437	5.08
20	B₁	236	229	1.03
21	B₂	3212	3117	1.91
22	B₂	3188	3093	1.34
23	B₂	1614	1566	8.60
24	B₂	1445	1403	17.47
25	B₂	1264	1226	2.97
26	B₂	1142	1108	0.71
27	B₂	1025	994	37.97
28	B₂	743	721	19.47
29	B₂	425	412	0.76
30	B₂	336	326	0.39

Atom	y (Å)	z (Å)
C1	0.701	-0.025
C2	-0.701	-0.025
C3	1.398	1.188
C4	-1.398	1.188
C5	0.699	2.396
C6	-0.699	2.396
Cl7	1.612	-1.521
Cl8	-1.612	-1.521
H9	2.486	1.171
H10	-2.486	1.171
H11	1.251	3.335
H12	-1.251	3.335

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4023	1.3986	2.4240	2.4207	2.7965	1.7517	2.7551	2.1488	3.4044	3.4050	3.8862
C2	1.4023		2.4240	1.3986	2.7965	2.4207	2.7551	1.7517	3.4044	2.1488	3.8862	3.4050
C3	1.3986	2.4240		2.7954	1.3954	2.4198	2.7173	4.0495	1.0886	3.8840	2.1525	3.4099
C4	2.4240	1.3986	2.7954		2.4198	1.3954	4.0495	2.7173	3.8840	1.0886	3.4099	2.1525
C5	2.4207	2.7965	1.3954	2.4198		1.3980	4.0218	4.5479	2.1664	3.4125	1.0898	2.1646
C6	2.7965	2.4207	2.4198	1.3954	1.3980		4.5479	4.0218	3.4125	2.1664	2.1646	1.0898
Cl7	1.7517	2.7551	2.7173	4.0495	4.0218	4.5479		3.2248	2.8305	4.9038	4.8698	5.6377
Cl8	2.7551	1.7517	4.0495	2.7173	4.5479	4.0218	3.2248		4.9038	2.8305	5.6377	4.8698
H9	2.1488	3.4044	1.0886	3.8840	2.1664	3.4125	2.8305	4.9038		4.9724	2.4918	4.3186
H10	3.4044	2.1488	3.8840	1.0886	3.4125	2.1664	4.9038	2.8305	4.9724		4.3186	2.4918
H11	3.4050	3.8862	2.1525	3.4099	1.0898	2.1646	4.8698	5.6377	2.4918	4.3186		2.5021
H12	3.8862	3.4050	3.4099	2.1525	2.1646	1.0898	5.6377	4.8698	4.3186	2.4918	2.5021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.871	C1	C2	Cl8	121.345
C1	C3	C5	120.083	C1	C3	H9	119.000
C2	C1	C3	119.871	C2	C1	Cl7	121.345
C2	C4	C6	120.083	C2	C4	H10	119.000
C3	C1	Cl7	118.784	C3	C5	C6	120.046
C3	C5	H11	119.519	C4	C2	Cl8	118.784
C4	C6	C5	120.046	C4	C6	H12	119.519
C5	C3	H9	120.918	C5	C6	H12	120.435
C6	C4	H10	120.918	C6	C5	H11	120.435

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

using model chemistry: B3LYP/aug-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	0.264
2	C	0.264
3	C	0.718
4	C	0.718
5	C	0.668
6	C	0.668
7	Cl	-0.197
8	Cl	-0.197
9	H	-0.722
10	H	-0.722
11	H	-0.731
12	H	-0.731

<r²>	365.137
(<r²>)^1/2	19.109

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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