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	hartrees
Energy at 0K	-1150.798804
Energy at 298.15K	-1150.802862
HF Energy	-1150.798804
Nuclear repulsion energy	465.790875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3134	3.11
2	A₁	3137	3119	5.93
3	A₁	1579	1570	4.81
4	A₁	1439	1430	63.95
5	A₁	1350	1342	2.56
6	A₁	1137	1130	8.16
7	A₁	1116	1110	45.11
8	A₁	1034	1028	7.50
9	A₁	650	646	15.99
10	A₁	471	468	7.33
11	A₁	195	193	0.01
12	A₂	958	953	0.00
13	A₂	838	833	0.00
14	A₂	690	686	0.00
15	A₂	509	506	0.00
16	A₂	132	131	0.00
17	B₁	922	916	1.00
18	B₁	736	732	46.35
19	B₁	433	430	4.60
20	B₁	228	227	0.98
21	B₂	3148	3130	2.53
22	B₂	3124	3106	1.02
23	B₂	1584	1575	8.81
24	B₂	1413	1405	16.73
25	B₂	1221	1214	2.81
26	B₂	1114	1108	0.73
27	B₂	1006	1000	36.92
28	B₂	728	724	20.26
29	B₂	420	417	0.64
30	B₂	329	327	0.24

Atom	y (Å)	z (Å)
C1	0.706	-0.030
C2	-0.706	-0.030
C3	1.402	1.190
C4	-1.402	1.190
C5	0.702	2.403
C6	-0.702	2.403
Cl7	1.609	-1.524
Cl8	-1.609	-1.524
H9	2.500	1.170
H10	-2.500	1.170
H11	1.259	3.350
H12	-1.259	3.350

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4116	1.4050	2.4358	2.4331	2.8108	1.7458	2.7552	2.1587	3.4232	3.4253	3.9099
C2	1.4116		2.4358	1.4050	2.8108	2.4331	2.7552	1.7458	3.4232	2.1587	3.9099	3.4253
C3	1.4050	2.4358		2.8048	1.4008	2.4286	2.7219	4.0542	1.0981	3.9028	2.1648	3.4279
C4	2.4358	1.4050	2.8048		2.4286	1.4008	4.0542	2.7219	3.9028	1.0981	3.4279	2.1648
C5	2.4331	2.8108	1.4008	2.4286		1.4032	4.0305	4.5565	2.1810	3.4313	1.0991	2.1777
C6	2.8108	2.4331	2.4286	1.4008	1.4032		4.5565	4.0305	3.4313	2.1810	2.1777	1.0991
Cl7	1.7458	2.7552	2.7219	4.0542	4.0305	4.5565		3.2188	2.8371	4.9138	4.8866	5.6556
Cl8	2.7552	1.7458	4.0542	2.7219	4.5565	4.0305	3.2188		4.9138	2.8371	5.6556	4.8866
H9	2.1587	3.4232	1.0981	3.9028	2.1810	3.4313	2.8371	4.9138		5.0007	2.5089	4.3462
H10	3.4232	2.1587	3.9028	1.0981	3.4313	2.1810	4.9138	2.8371	5.0007		4.3462	2.5089
H11	3.4253	3.9099	2.1648	3.4279	1.0991	2.1777	4.8866	5.6556	2.5089	4.3462		2.5186
H12	3.9099	3.4253	3.4279	2.1648	2.1777	1.0991	5.6556	4.8866	4.3462	2.5089	2.5186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.722	C1	C2	Cl8	121.170
C1	C3	C5	120.260	C1	C3	H9	118.657
C2	C1	C3	119.722	C2	C1	Cl7	121.170
C2	C4	C6	120.260	C2	C4	H10	118.657
C3	C1	Cl7	119.108	C3	C5	C6	120.018
C3	C5	H11	119.490	C4	C2	Cl8	119.108
C4	C6	C5	120.018	C4	C6	H12	119.490
C5	C3	H9	121.083	C5	C6	H12	120.492
C6	C4	H10	121.083	C6	C5	H11	120.492

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

using model chemistry: PBEPBE/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	-0.089
2	C	-0.089
3	C	0.113
4	C	0.113
5	C	0.029
6	C	0.029
7	Cl	-0.041
8	Cl	-0.041
9	H	-0.005
10	H	-0.005
11	H	-0.007
12	H	-0.007

<r²>	365.459
(<r²>)^1/2	19.117

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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