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	hartrees
Energy at 0K	-1145.647733
Energy at 298.15K	-1145.652114
HF Energy	-1145.647733
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3275	1.47
2	A₁	3257	3257	2.38
3	A₁	1646	1646	2.21
4	A₁	1538	1538	60.40
5	A₁	1323	1323	0.52
6	A₁	1245	1245	0.07
7	A₁	1182	1182	26.02
8	A₁	1077	1077	6.43
9	A₁	697	697	15.14
10	A₁	474	474	9.97
11	A₁	192	192	0.00
12	A₂	1073	1073	0.00
13	A₂	933	933	0.00
14	A₂	782	782	0.00
15	A₂	552	552	0.00
16	A₂	144	144	0.00
17	B₁	1025	1025	4.09
18	B₁	802	802	94.76
19	B₁	470	470	9.89
20	B₁	243	243	1.52
21	B₂	3270	3270	0.08
22	B₂	3244	3244	1.13
23	B₂	1647	1647	5.08
24	B₂	1510	1510	21.21
25	B₂	1332	1332	3.22
26	B₂	1182	1182	1.63
27	B₂	1092	1092	37.39
28	B₂	765	765	21.52
29	B₂	424	424	1.04
30	B₂	334	334	0.23

Atom	y (Å)	z (Å)
C1	0.691	0.004
C2	-0.691	0.004
C3	1.392	1.199
C4	-1.392	1.199
C5	0.697	2.404
C6	-0.697	2.404
Cl7	1.622	-1.539
Cl8	-1.622	-1.539
H9	2.474	1.179
H10	-2.474	1.179
H11	1.243	3.338
H12	-1.243	3.338

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3823	1.3864	2.4025	2.4001	2.7724	1.8013	2.7801	2.1353	3.3762	3.3797	3.8547
C2	1.3823		2.4025	1.3864	2.7724	2.4001	2.7801	1.8013	3.3762	2.1353	3.8547	3.3797
C3	1.3864	2.4025		2.7850	1.3908	2.4112	2.7477	4.0724	1.0816	3.8664	2.1435	3.3939
C4	2.4025	1.3864	2.7850		2.4112	1.3908	4.0724	2.7477	3.8664	1.0816	3.3939	2.1435
C5	2.4001	2.7724	1.3908	2.4112		1.3931	4.0494	4.5735	2.1585	3.3988	1.0823	2.1529
C6	2.7724	2.4001	2.4112	1.3908	1.3931		4.5735	4.0494	3.3988	2.1585	2.1529	1.0823
Cl7	1.8013	2.7801	2.7477	4.0724	4.0494	4.5735		3.2440	2.8478	4.9153	4.8911	5.6558
Cl8	2.7801	1.8013	4.0724	2.7477	4.5735	4.0494	3.2440		4.9153	2.8478	5.6558	4.8911
H9	2.1353	3.3762	1.0816	3.8664	2.1585	3.3988	2.8478	4.9153		4.9478	2.4851	4.2985
H10	3.3762	2.1353	3.8664	1.0816	3.3988	2.1585	4.9153	2.8478	4.9478		4.2985	2.4851
H11	3.3797	3.8547	2.1435	3.3939	1.0823	2.1529	4.8911	5.6558	2.4851	4.2985		2.4863
H12	3.8547	3.3797	3.3939	2.1435	2.1529	1.0823	5.6558	4.8911	4.2985	2.4851	2.4863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.388	C1	C2	Cl8	121.115
C1	C3	C5	119.587	C1	C3	H9	119.294
C2	C1	C3	120.388	C2	C1	Cl7	121.115
C2	C4	C6	119.587	C2	C4	H10	119.294
C3	C1	Cl7	118.497	C3	C5	C6	120.025
C3	C5	H11	119.644	C4	C2	Cl8	118.497
C4	C6	C5	120.025	C4	C6	H12	119.644
C5	C3	H9	121.119	C5	C6	H12	120.331
C6	C4	H10	121.119	C6	C5	H11	120.331

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

using model chemistry: wB97X-D/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	-0.288
2	C	-0.288
3	C	-0.169
4	C	-0.169
5	C	-0.213
6	C	-0.213
7	Cl	0.167
8	Cl	0.167
9	H	0.261
10	H	0.261
11	H	0.242
12	H	0.242

<r²>	367.964
(<r²>)^1/2	19.182

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

using model chemistry: wB97X-D/3-21G

States and conformations

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