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	hartrees
Energy at 0K	-64.495508
Energy at 298.15K	-64.500109
HF Energy	-64.495508
Nuclear repulsion energy	161.939106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3396	3099	0.54
2	A₁	3389	3092	8.01
3	A₁	3353	3059	7.00
4	A₁	1747	1594	27.53
5	A₁	1549	1414	19.12
6	A₁	1214	1108	13.69
7	A₁	1160	1058	30.21
8	A₁	1079	985	4.95
9	A₁	716	654	2.38
10	A₁	410	375	4.52
11	A₁	201	184	1.07
12	A₂	1046	954	0.00
13	A₂	593	541	0.00
14	A₂	226	206	0.00
15	B₁	1118	1020	0.01
16	B₁	994	907	9.23
17	B₁	888	810	85.25
18	B₁	713	651	14.82
19	B₁	489	446	7.27
20	B₁	183	167	0.05
21	B₂	3381	3085	2.34
22	B₂	1748	1595	84.58
23	B₂	1609	1468	68.12
24	B₂	1431	1306	2.86
25	B₂	1316	1201	0.15
26	B₂	1254	1145	0.00
27	B₂	1181	1077	23.68
28	B₂	815	743	96.50
29	B₂	453	413	6.44
30	B₂	379	346	0.39

Atom	y (Å)	z (Å)
C1	0.000	2.096
C2	1.217	1.404
C3	-1.217	1.404
C4	1.192	0.010
C5	-1.192	0.010
C6	0.000	-0.714
Cl7	2.751	-0.897
Cl8	-2.751	-0.897
H9	0.000	3.170
H10	2.151	1.930
H11	-2.151	1.930
H12	0.000	-1.785

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4006	1.4006	2.4033	2.4033	2.8105	4.0656	4.0656	1.0738	2.1578	2.1578	3.8811
C2	1.4006		2.4349	1.3943	2.7840	2.4429	2.7651	4.5874	2.1452	1.0719	3.4096	3.4131
C3	1.4006	2.4349		2.7840	1.3943	2.4429	4.5874	2.7651	2.1452	3.4096	1.0719	3.4131
C4	2.4033	1.3943	2.7840		2.3848	1.3949	1.8033	4.0465	3.3779	2.1464	3.8559	2.1545
C5	2.4033	2.7840	1.3943	2.3848		1.3949	4.0465	1.8033	3.3779	3.8559	2.1464	2.1545
C6	2.8105	2.4429	2.4429	1.3949	1.3949		2.7573	2.7573	3.8842	3.4087	3.4087	1.0706
Cl7	4.0656	2.7651	4.5874	1.8033	4.0465	2.7573		5.5024	4.9102	2.8899	5.6592	2.8909
Cl8	4.0656	4.5874	2.7651	4.0465	1.8033	2.7573	5.5024		4.9102	5.6592	2.8899	2.8909
H9	1.0738	2.1452	2.1452	3.3779	3.3779	3.8842	4.9102	4.9102		2.4832	2.4832	4.9549
H10	2.1578	1.0719	3.4096	2.1464	3.8559	3.4087	2.8899	5.6592	2.4832		4.3027	4.2927
H11	2.1578	3.4096	1.0719	3.8559	2.1464	3.4087	5.6592	2.8899	2.4832	4.3027		4.2927
H12	3.8811	3.4131	3.4131	2.1545	2.1545	1.0706	2.8909	2.8909	4.9549	4.2927	4.2927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.604	C1	C2	H10	120.970
C1	C3	C5	118.604	C1	C3	H11	120.970
C2	C1	C3	120.734	C2	C1	H9	119.633
C2	C4	C6	122.288	C2	C4	Cl7	119.155
C3	C1	H9	119.633	C3	C5	C6	122.288
C3	C5	Cl8	119.155	C4	C2	H10	120.426
C4	C6	C5	117.482	C4	C6	H12	121.259
C5	C3	H11	120.426	C5	C6	H12	121.259
C6	C4	Cl7	118.557	C6	C5	Cl8	118.557

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

using model chemistry: HF/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	-0.150
2	C	-0.120
3	C	-0.120
4	C	-0.279
5	C	-0.279
6	C	-0.055
7	Cl	0.042
8	Cl	0.042
9	H	0.195
10	H	0.230
11	H	0.230
12	H	0.265

<r²>	243.760
(<r²>)^1/2	15.613

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

using model chemistry: HF/CEP-121G

States and conformations

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