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	hartrees
Energy at 0K	-1145.058875
Energy at 298.15K	-1145.063134
HF Energy	-1144.847440
Nuclear repulsion energy	461.525459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3256	2.99
2	A₁	3238	3238	4.11
3	A₁	1607	1607	1.67
4	A₁	1521	1521	50.82
5	A₁	1316	1316	0.49
6	A₁	1241	1241	0.01
7	A₁	1157	1157	29.09
8	A₁	1058	1058	6.22
9	A₁	687	687	14.53
10	A₁	455	455	11.02
11	A₁	188	188	0.00
12	A₂	1018	1018	0.00
13	A₂	905	905	0.00
14	A₂	754	754	0.00
15	A₂	541	541	0.00
16	A₂	142	142	0.00
17	B₁	990	990	3.90
18	B₁	788	788	81.21
19	B₁	465	465	7.85
20	B₁	238	238	1.25
21	B₂	3251	3251	0.16
22	B₂	3224	3224	1.51
23	B₂	1604	1604	5.49
24	B₂	1498	1498	17.83
25	B₂	1325	1325	4.14
26	B₂	1165	1165	2.23
27	B₂	1077	1077	39.66
28	B₂	748	748	23.60
29	B₂	413	413	1.46
30	B₂	327	327	0.32

Atom	y (Å)	z (Å)
C1	0.693	0.007
C2	-0.693	0.007
C3	1.398	1.208
C4	-1.398	1.208
C5	0.700	2.418
C6	-0.700	2.418
Cl7	1.639	-1.549
Cl8	-1.639	-1.549
H9	2.479	1.186
H10	-2.479	1.186
H11	1.247	3.352
H12	-1.247	3.352

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3870	1.3923	2.4119	2.4109	2.7845	1.8211	2.8040	2.1395	3.3845	3.3898	3.8665
C2	1.3870		2.4119	1.3923	2.7845	2.4109	2.8040	1.8211	3.3845	2.1395	3.8665	3.3898
C3	1.3923	2.4119		2.7964	1.3973	2.4219	2.7677	4.1020	1.0811	3.8774	2.1489	3.4046
C4	2.4119	1.3923	2.7964		2.4219	1.3973	4.1020	2.7677	3.8774	1.0811	3.4046	2.1489
C5	2.4109	2.7845	1.3973	2.4219		1.3993	4.0770	4.6053	2.1645	3.4092	1.0820	2.1587
C6	2.7845	2.4109	2.4219	1.3973	1.3993		4.6053	4.0770	3.4092	2.1645	2.1587	1.0820
Cl7	1.8211	2.8040	2.7677	4.1020	4.0770	4.6053		3.2777	2.8613	4.9435	4.9165	5.6873
Cl8	2.8040	1.8211	4.1020	2.7677	4.6053	4.0770	3.2777		4.9435	2.8613	5.6873	4.9165
H9	2.1395	3.3845	1.0811	3.8774	2.1645	3.4092	2.8613	4.9435		4.9582	2.4917	4.3096
H10	3.3845	2.1395	3.8774	1.0811	3.4092	2.1645	4.9435	2.8613	4.9582		4.3096	2.4917
H11	3.3898	3.8665	2.1489	3.4046	1.0820	2.1587	4.9165	5.6873	2.4917	4.3096		2.4937
H12	3.8665	3.3898	3.4046	2.1489	2.1587	1.0820	5.6873	4.9165	4.3096	2.4917	2.4937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.408	C1	C2	Cl8	121.273
C1	C3	C5	119.595	C1	C3	H9	119.237
C2	C1	C3	120.408	C2	C1	Cl7	121.273
C2	C4	C6	119.595	C2	C4	H10	119.237
C3	C1	Cl7	118.318	C3	C5	C6	119.997
C3	C5	H11	119.622	C4	C2	Cl8	118.318
C4	C6	C5	119.997	C4	C6	H12	119.622
C5	C3	H9	121.168	C5	C6	H12	120.381
C6	C4	H10	121.168	C6	C5	H11	120.381

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

using model chemistry: B2PLYP/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	-0.255
2	C	-0.255
3	C	-0.149
4	C	-0.149
5	C	-0.187
6	C	-0.187
7	Cl	0.141
8	Cl	0.141
9	H	0.235
10	H	0.235
11	H	0.215
12	H	0.215

<r²>	373.076
(<r²>)^1/2	19.315

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

using model chemistry: B2PLYP/3-21G

States and conformations

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