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	hartrees
Energy at 0K	-1151.564595
Energy at 298.15K	-1151.568742
HF Energy	-1151.564595
Nuclear repulsion energy	451.428124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3113	0.92
2	A₁	3217	3105	1.18
3	A₁	3188	3078	4.47
4	A₁	1614	1558	29.40
5	A₁	1445	1395	11.90
6	A₁	1131	1092	15.68
7	A₁	1098	1060	26.05
8	A₁	1018	983	3.53
9	A₁	677	654	2.15
10	A₁	397	383	3.90
11	A₁	196	190	0.36
12	A₂	903	872	0.00
13	A₂	536	518	0.00
14	A₂	201	194	0.00
15	B₁	958	925	0.10
16	B₁	874	844	8.44
17	B₁	782	755	51.47
18	B₁	625	603	10.59
19	B₁	440	424	4.36
20	B₁	165	160	0.12
21	B₂	3212	3101	0.39
22	B₂	1613	1558	82.73
23	B₂	1497	1446	74.04
24	B₂	1332	1286	1.71
25	B₂	1293	1249	1.30
26	B₂	1195	1153	0.50
27	B₂	1100	1062	23.58
28	B₂	784	757	92.08
29	B₂	431	416	6.28
30	B₂	369	356	0.55

Atom	y (Å)	z (Å)
C1	0.000	2.075
C2	1.210	1.390
C3	-1.210	1.390
C4	1.191	0.002
C5	-1.191	0.002
C6	0.000	-0.712
Cl7	2.714	-0.885
Cl8	-2.714	-0.885
H9	0.000	3.158
H10	2.151	1.922
H11	-2.151	1.922
H12	0.000	-1.793

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3906	1.3906	2.3915	2.3915	2.7876	4.0158	4.0158	1.0827	2.1568	2.1568	3.8678
C2	1.3906		2.4202	1.3886	2.7741	2.4259	2.7269	4.5357	2.1423	1.0809	3.4032	3.4049
C3	1.3906	2.4202		2.7741	1.3886	2.4259	4.5357	2.7269	2.1423	3.4032	1.0809	3.4049
C4	2.3915	1.3886	2.7741		2.3829	1.3890	1.7616	4.0046	3.3737	2.1466	3.8550	2.1537
C5	2.3915	2.7741	1.3886	2.3829		1.3890	4.0046	1.7616	3.3737	3.8550	2.1466	2.1537
C6	2.7876	2.4259	2.4259	1.3890	1.3890		2.7193	2.7193	3.8703	3.4009	3.4009	1.0802
Cl7	4.0158	2.7269	4.5357	1.7616	4.0046	2.7193		5.4276	4.8691	2.8622	5.6165	2.8616
Cl8	4.0158	4.5357	2.7269	4.0046	1.7616	2.7193	5.4276		4.8691	5.6165	2.8622	2.8616
H9	1.0827	2.1423	2.1423	3.3737	3.3737	3.8703	4.8691	4.8691		2.4813	2.4813	4.9505
H10	2.1568	1.0809	3.4032	2.1466	3.8550	3.4009	2.8622	5.6165	2.4813		4.3027	4.2922
H11	2.1568	3.4032	1.0809	3.8550	2.1466	3.4009	5.6165	2.8622	2.4813	4.3027		4.2922
H12	3.8678	3.4049	3.4049	2.1537	2.1537	1.0802	2.8616	2.8616	4.9505	4.2922	4.2922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.748	C1	C2	H10	121.031
C1	C3	C5	118.748	C1	C3	H11	121.031
C2	C1	C3	120.965	C2	C1	H9	119.517
C2	C4	C6	121.702	C2	C4	Cl7	119.442
C3	C1	H9	119.517	C3	C5	C6	121.702
C3	C5	Cl8	119.442	C4	C2	H10	120.222
C4	C6	C5	118.136	C4	C6	H12	120.932
C5	C3	H11	120.222	C5	C6	H12	120.932
C6	C4	Cl7	118.856	C6	C5	Cl8	118.856

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

using model chemistry: B3LYP/TZVP

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	-0.093
2	C	-0.061
3	C	-0.061
4	C	-0.096
5	C	-0.096
6	C	-0.004
7	Cl	-0.078
8	Cl	-0.078
9	H	0.124
10	H	0.143
11	H	0.143
12	H	0.156

<r²>	430.947
(<r²>)^1/2	20.759

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

using model chemistry: B3LYP/TZVP

States and conformations

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