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	hartrees
Energy at 0K	-66.153578
Energy at 298.15K	-66.157685
HF Energy	-66.153578
Nuclear repulsion energy	164.137654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3099	6.66
2	A₁	3180	3083	15.74
3	A₁	1589	1540	3.91
4	A₁	1473	1428	63.94
5	A₁	1288	1248	0.92
6	A₁	1169	1133	0.37
7	A₁	1130	1095	50.56
8	A₁	1037	1006	11.19
9	A₁	660	639	16.84
10	A₁	471	457	8.04
11	A₁	195	189	0.02
12	A₂	975	945	0.00
13	A₂	868	841	0.00
14	A₂	673	652	0.00
15	A₂	514	498	0.00
16	A₂	137	133	0.00
17	B₁	945	916	1.59
18	B₁	768	744	73.37
19	B₁	445	432	5.08
20	B₁	234	226	1.30
21	B₂	3194	3096	10.51
22	B₂	3166	3069	2.50
23	B₂	1594	1546	8.60
24	B₂	1442	1398	18.53
25	B₂	1258	1220	3.89
26	B₂	1132	1098	1.91
27	B₂	1028	997	42.99
28	B₂	738	716	21.60
29	B₂	419	407	0.76
30	B₂	330	320	0.27

Atom	y (Å)	z (Å)
C1	0.705	-0.025
C2	-0.705	-0.025
C3	1.405	1.194
C4	-1.405	1.194
C5	0.703	2.408
C6	-0.703	2.408
Cl7	1.624	-1.529
Cl8	-1.624	-1.529
H9	2.492	1.177
H10	-2.492	1.177
H11	1.254	3.347
H12	-1.254	3.347

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4095	1.4060	2.4366	2.4336	2.8113	1.7621	2.7718	2.1536	3.4150	3.4163	3.8997
C2	1.4095		2.4366	1.4060	2.8113	2.4336	2.7718	1.7621	3.4150	2.1536	3.8997	3.4163
C3	1.4060	2.4366		2.8096	1.4027	2.4323	2.7315	4.0726	1.0871	3.8967	2.1577	3.4213
C4	2.4366	1.4060	2.8096		2.4323	1.4027	4.0726	2.7315	3.8967	1.0871	3.4213	2.1577
C5	2.4336	2.8113	1.4027	2.4323		1.4053	4.0434	4.5731	2.1722	3.4238	1.0884	2.1703
C6	2.8113	2.4336	2.4323	1.4027	1.4053		4.5731	4.0434	3.4238	2.1722	2.1703	1.0884
Cl7	1.7621	2.7718	2.7315	4.0726	4.0434	4.5731		3.2479	2.8410	4.9252	4.8891	5.6615
Cl8	2.7718	1.7621	4.0726	2.7315	4.5731	4.0434	3.2479		4.9252	2.8410	5.6615	4.8891
H9	2.1536	3.4150	1.0871	3.8967	2.1722	3.4238	2.8410	4.9252		4.9836	2.4980	4.3294
H10	3.4150	2.1536	3.8967	1.0871	3.4238	2.1722	4.9252	2.8410	4.9836		4.3294	2.4980
H11	3.4163	3.8997	2.1577	3.4213	1.0884	2.1703	4.8891	5.6615	2.4980	4.3294		2.5089
H12	3.8997	3.4163	3.4213	2.1577	2.1703	1.0884	5.6615	4.8891	4.3294	2.4980	2.5089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.863	C1	C2	Cl8	121.443
C1	C3	C5	120.099	C1	C3	H9	118.939
C2	C1	C3	119.863	C2	C1	Cl7	121.443
C2	C4	C6	120.099	C2	C4	H10	118.939
C3	C1	Cl7	118.694	C3	C5	C6	120.038
C3	C5	H11	119.498	C4	C2	Cl8	118.694
C4	C6	C5	120.038	C4	C6	H12	119.498
C5	C3	H9	120.962	C5	C6	H12	120.464
C6	C4	H10	120.962	C6	C5	H11	120.464

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

using model chemistry: B3LYP/CEP-121G*

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	0.052
2	C	0.052
3	C	-0.260
4	C	-0.260
5	C	-0.203
6	C	-0.203
7	Cl	-0.049
8	Cl	-0.049
9	H	0.245
10	H	0.245
11	H	0.215
12	H	0.215

<r²>	227.074
(<r²>)^1/2	15.069

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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