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	hartrees
Energy at 0K	-1145.615890
Energy at 298.15K	-1145.619844
HF Energy	-1145.615890
Nuclear repulsion energy	441.505512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3164	2.57
2	A₁	3165	3148	0.89
3	A₁	3131	3114	4.01
4	A₁	1547	1539	31.89
5	A₁	1416	1408	11.26
6	A₁	1099	1093	8.75
7	A₁	1062	1056	31.82
8	A₁	1006	1001	3.36
9	A₁	665	661	2.25
10	A₁	363	361	5.79
11	A₁	172	171	0.80
12	A₂	900	895	0.00
13	A₂	522	519	0.00
14	A₂	200	199	0.00
15	B₁	977	971	1.07
16	B₁	888	883	20.45
17	B₁	775	770	37.49
18	B₁	687	683	28.98
19	B₁	440	438	5.61
20	B₁	160	159	0.01
21	B₂	3160	3143	0.01
22	B₂	1533	1525	75.64
23	B₂	1466	1458	68.46
24	B₂	1312	1304	3.71
25	B₂	1281	1274	0.00
26	B₂	1197	1190	0.54
27	B₂	1068	1062	25.25
28	B₂	732	728	94.52
29	B₂	406	403	13.32
30	B₂	327	326	0.47

Atom	y (Å)	z (Å)
C1	0.000	2.115
C2	1.224	1.418
C3	-1.224	1.418
C4	1.192	0.020
C5	-1.192	0.020
C6	0.000	-0.713
Cl7	2.792	-0.911
Cl8	-2.792	-0.911
H9	0.000	3.205
H10	2.175	1.947
H11	-2.175	1.947
H12	0.000	-1.799

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4086	1.4086	2.4103	2.4103	2.8276	4.1175	4.1175	1.0903	2.1817	2.1817	3.9142
C2	1.4086		2.4486	1.3985	2.7919	2.4577	2.8080	4.6432	2.1661	1.0881	3.4405	3.4427
C3	1.4086	2.4486		2.7919	1.3985	2.4577	4.6432	2.8080	2.1661	3.4405	1.0881	3.4427
C4	2.4103	1.3985	2.7919		2.3846	1.3995	1.8513	4.0920	3.4009	2.1633	3.8800	2.1753
C5	2.4103	2.7919	1.3985	2.3846		1.3995	4.0920	1.8513	3.4009	3.8800	2.1633	2.1753
C6	2.8276	2.4577	2.4577	1.3995	1.3995		2.7994	2.7994	3.9179	3.4361	3.4361	1.0866
Cl7	4.1175	2.8080	4.6432	1.8513	4.0920	2.7994		5.5847	4.9740	2.9241	5.7312	2.9302
Cl8	4.1175	4.6432	2.8080	4.0920	1.8513	2.7994	5.5847		4.9740	5.7312	2.9241	2.9302
H9	1.0903	2.1661	2.1661	3.4009	3.4009	3.9179	4.9740	4.9740		2.5128	2.5128	5.0045
H10	2.1817	1.0881	3.4405	2.1633	3.8800	3.4361	2.9241	5.7312	2.5128		4.3505	4.3322
H11	2.1817	3.4405	1.0881	3.8800	2.1633	3.4361	5.7312	2.9241	2.5128	4.3505		4.3322
H12	3.9142	3.4427	3.4427	2.1753	2.1753	1.0866	2.9302	2.9302	5.0045	4.3322	4.3322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.327	C1	C2	H10	121.281
C1	C3	C5	118.327	C1	C3	H11	121.281
C2	C1	C3	120.724	C2	C1	H9	119.638
C2	C4	C6	122.887	C2	C4	Cl7	118.888
C3	C1	H9	119.638	C3	C5	C6	122.887
C3	C5	Cl8	118.888	C4	C2	H10	120.392
C4	C6	C5	116.848	C4	C6	H12	121.576
C5	C3	H11	120.392	C5	C6	H12	121.576
C6	C4	Cl7	118.226	C6	C5	Cl8	118.226

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

using model chemistry: BLYP/3-21G

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	-0.147
2	C	-0.139
3	C	-0.139
4	C	-0.225
5	C	-0.225
6	C	-0.115
7	Cl	0.087
8	Cl	0.087
9	H	0.190
10	H	0.202
11	H	0.202
12	H	0.222

<r²>	450.704
(<r²>)^1/2	21.230

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

using model chemistry: BLYP/3-21G

States and conformations

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