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	hartrees
Energy at 0K	-1151.595817
Energy at 298.15K	-1151.600060
HF Energy	-1151.595817
Nuclear repulsion energy	452.641062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3112	0.67
2	A₁	3211	3104	1.63
3	A₁	3182	3076	5.13
4	A₁	1614	1561	26.86
5	A₁	1445	1397	12.38
6	A₁	1133	1095	17.02
7	A₁	1098	1061	21.14
8	A₁	1018	984	2.98
9	A₁	677	654	2.04
10	A₁	399	385	3.49
11	A₁	196	190	0.35
12	A₂	920	889	0.00
13	A₂	551	533	0.00
14	A₂	204	197	0.00
15	B₁	997	964	0.23
16	B₁	905	875	14.31
17	B₁	797	770	35.14
18	B₁	699	675	17.60
19	B₁	448	433	3.83
20	B₁	168	162	0.05
21	B₂	3207	3100	0.66
22	B₂	1614	1561	74.83
23	B₂	1498	1448	70.07
24	B₂	1333	1289	1.66
25	B₂	1293	1250	1.74
26	B₂	1191	1152	0.62
27	B₂	1100	1064	24.25
28	B₂	786	760	86.43
29	B₂	432	417	5.33
30	B₂	367	355	0.45

Atom	y (Å)	z (Å)
C1	0.000	2.072
C2	1.209	1.387
C3	-1.209	1.387
C4	1.192	-0.001
C5	-1.192	-0.001
C6	0.000	-0.713
Cl7	2.704	-0.882
Cl8	-2.704	-0.882
H9	0.000	3.153
H10	2.150	1.917
H11	-2.150	1.917
H12	0.000	-1.792

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3893	1.3893	2.3905	2.3905	2.7845	4.0041	4.0041	1.0814	2.1551	2.1551	3.8632
C2	1.3893		2.4180	1.3881	2.7730	2.4232	2.7171	4.5230	2.1400	1.0796	3.4001	3.4009
C3	1.3893	2.4180		2.7730	1.3881	2.4232	4.5230	2.7171	2.1400	3.4001	1.0796	3.4009
C4	2.3905	1.3881	2.7730		2.3833	1.3882	1.7500	3.9938	3.3714	2.1439	3.8525	2.1511
C5	2.3905	2.7730	1.3881	2.3833		1.3882	3.9938	1.7500	3.3714	3.8525	2.1439	2.1511
C6	2.7845	2.4232	2.4232	1.3882	1.3882		2.7090	2.7090	3.8659	3.3967	3.3967	1.0787
Cl7	4.0041	2.7171	4.5230	1.7500	3.9938	2.7090		5.4074	4.8569	2.8534	5.6026	2.8527
Cl8	4.0041	4.5230	2.7171	3.9938	1.7500	2.7090	5.4074		4.8569	5.6026	2.8534	2.8527
H9	1.0814	2.1400	2.1400	3.3714	3.3714	3.8659	4.8569	4.8569		2.4794	2.4794	4.9446
H10	2.1551	1.0796	3.4001	2.1439	3.8525	3.3967	2.8534	5.6026	2.4794		4.2991	4.2867
H11	2.1551	3.4001	1.0796	3.8525	2.1439	3.3967	5.6026	2.8534	2.4794	4.2991		4.2867
H12	3.8632	3.4009	3.4009	2.1511	2.1511	1.0787	2.8527	2.8527	4.9446	4.2867	4.2867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.797	C1	C2	H10	121.085
C1	C3	C5	118.797	C1	C3	H11	121.085
C2	C1	C3	120.975	C2	C1	H9	119.513
C2	C4	C6	121.578	C2	C4	Cl7	119.513
C3	C1	H9	119.513	C3	C5	C6	121.578
C3	C5	Cl8	119.513	C4	C2	H10	120.118
C4	C6	C5	118.276	C4	C6	H12	120.862
C5	C3	H11	120.118	C5	C6	H12	120.862
C6	C4	Cl7	118.910	C6	C5	Cl8	118.910

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.082
2	C	-0.119
3	C	-0.119
4	C	0.080
5	C	0.080
6	C	-0.124
7	Cl	-0.114
8	Cl	-0.114
9	H	0.118
10	H	0.127
11	H	0.127
12	H	0.139

<r²>	428.436
(<r²>)^1/2	20.699

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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