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	hartrees
Energy at 0K	-1149.832202
Energy at 298.15K	-1149.836459
HF Energy	-1148.531038
Nuclear repulsion energy	452.975715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3096	1.27
2	A₁	3263	3091	0.91
3	A₁	3234	3064	3.60
4	A₁	1650	1563	20.60
5	A₁	1464	1387	16.61
6	A₁	1169	1108	18.46
7	A₁	1113	1054	10.00
8	A₁	1013	960	4.65
9	A₁	677	642	1.67
10	A₁	408	386	2.35
11	A₁	199	189	0.52
12	A₂	923	875	0.00
13	A₂	551	522	0.00
14	A₂	208	197	0.00
15	B₁	982	931	0.15
16	B₁	904	857	10.73
17	B₁	809	766	39.24
18	B₁	680	644	7.42
19	B₁	446	422	2.61
20	B₁	171	162	0.00
21	B₂	3258	3086	0.14
22	B₂	1652	1565	61.96
23	B₂	1517	1437	63.36
24	B₂	1325	1256	2.71
25	B₂	1262	1196	0.54
26	B₂	1196	1133	0.48
27	B₂	1126	1067	21.94
28	B₂	810	767	69.83
29	B₂	435	413	2.17
30	B₂	372	352	0.17

Atom	y (Å)	z (Å)
C1	0.000	2.074
C2	1.212	1.387
C3	-1.212	1.387
C4	1.193	-0.004
C5	-1.193	-0.004
C6	0.000	-0.719
Cl7	2.697	-0.880
Cl8	-2.697	-0.880
H9	0.000	3.157
H10	2.155	1.916
H11	-2.155	1.916
H12	0.000	-1.801

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3928	1.3928	2.3961	2.3961	2.7930	3.9994	3.9994	1.0835	2.1611	2.1611	3.8742
C2	1.3928		2.4235	1.3911	2.7783	2.4299	2.7097	4.5183	2.1453	1.0819	3.4084	3.4100
C3	1.3928	2.4235		2.7783	1.3911	2.4299	4.5183	2.7097	2.1453	3.4084	1.0819	3.4100
C4	2.3961	1.3911	2.7783		2.3866	1.3912	1.7400	3.9876	3.3790	2.1478	3.8601	2.1566
C5	2.3961	2.7783	1.3911	2.3866		1.3912	3.9876	1.7400	3.3790	3.8601	2.1478	2.1566
C6	2.7930	2.4299	2.4299	1.3912	1.3912		2.7018	2.7018	3.8765	3.4046	3.4046	1.0812
Cl7	3.9994	2.7097	4.5183	1.7400	3.9876	2.7018		5.3941	4.8547	2.8477	5.6001	2.8500
Cl8	3.9994	4.5183	2.7097	3.9876	1.7400	2.7018	5.3941		4.8547	5.6001	2.8477	2.8500
H9	1.0835	2.1453	2.1453	3.3790	3.3790	3.8765	4.8547	4.8547		2.4870	2.4870	4.9577
H10	2.1611	1.0819	3.4084	2.1478	3.8601	3.4046	2.8477	5.6001	2.4870		4.3106	4.2965
H11	2.1611	3.4084	1.0819	3.8601	2.1478	3.4046	5.6001	2.8477	2.4870	4.3106		4.2965
H12	3.8742	3.4100	3.4100	2.1566	2.1566	1.0812	2.8500	2.8500	4.9577	4.2965	4.2965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.783	C1	C2	H10	121.164
C1	C3	C5	118.783	C1	C3	H11	121.164
C2	C1	C3	120.913	C2	C1	H9	119.544
C2	C4	C6	121.698	C2	C4	Cl7	119.443
C3	C1	H9	119.544	C3	C5	C6	121.698
C3	C5	Cl8	119.443	C4	C2	H10	120.053
C4	C6	C5	118.126	C4	C6	H12	120.937
C5	C3	H11	120.053	C5	C6	H12	120.937
C6	C4	Cl7	118.859	C6	C5	Cl8	118.859

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)

using model chemistry: QCISD/6-31G(2df,p)

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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All results from a given calculation for C6H4Cl2 (1,3-dichlorobenzene)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)