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	hartrees
Energy at 0K	-1145.057318
Energy at 298.15K	-1145.061343
HF Energy	-1145.057318
Nuclear repulsion energy	444.029038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3156	3.54
2	A₁	3175	3146	0.11
3	A₁	3142	3113	2.59
4	A₁	1569	1555	32.28
5	A₁	1420	1407	15.12
6	A₁	1114	1104	13.52
7	A₁	1075	1065	23.96
8	A₁	1007	998	5.08
9	A₁	666	660	2.04
10	A₁	375	372	5.19
11	A₁	177	176	0.73
12	A₂	903	895	0.00
13	A₂	530	525	0.00
14	A₂	202	200	0.00
15	B₁	978	969	1.36
16	B₁	892	884	22.65
17	B₁	777	770	40.17
18	B₁	691	685	37.30
19	B₁	440	436	7.17
20	B₁	163	161	0.09
21	B₂	3169	3140	0.11
22	B₂	1556	1542	83.93
23	B₂	1466	1453	70.97
24	B₂	1326	1314	0.63
25	B₂	1300	1288	3.62
26	B₂	1194	1183	0.36
27	B₂	1078	1068	21.95
28	B₂	747	740	93.44
29	B₂	416	412	10.37
30	B₂	334	331	0.37

Atom	y (Å)	z (Å)
C1	0.000	2.106
C2	1.222	1.411
C3	-1.222	1.411
C4	1.191	0.015
C5	-1.191	0.015
C6	0.000	-0.715
Cl7	2.770	-0.904
Cl8	-2.770	-0.904
H9	0.000	3.198
H10	2.175	1.939
H11	-2.175	1.939
H12	0.000	-1.804

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4055	1.4055	2.4065	2.4065	2.8206	4.0903	4.0903	1.0921	2.1817	2.1817	3.9098
C2	1.4055		2.4432	1.3963	2.7876	2.4517	2.7847	4.6141	2.1648	1.0902	3.4378	3.4391
C3	1.4055	2.4432		2.7876	1.3963	2.4517	4.6141	2.7847	2.1648	3.4378	1.0902	3.4391
C4	2.4065	1.3963	2.7876		2.3825	1.3970	1.8265	4.0663	3.3987	2.1613	3.8777	2.1742
C5	2.4065	2.7876	1.3963	2.3825		1.3970	4.0663	1.8265	3.3987	3.8777	2.1613	2.1742
C6	2.8206	2.4517	2.4517	1.3970	1.3970		2.7764	2.7764	3.9128	3.4315	3.4315	1.0892
Cl7	4.0903	2.7847	4.6141	1.8265	4.0663	2.7764		5.5399	4.9494	2.9044	5.7042	2.9125
Cl8	4.0903	4.6141	2.7847	4.0663	1.8265	2.7764	5.5399		4.9494	5.7042	2.9044	2.9125
H9	1.0921	2.1648	2.1648	3.3987	3.3987	3.9128	4.9494	4.9494		2.5133	2.5133	5.0019
H10	2.1817	1.0902	3.4378	2.1613	3.8777	3.4315	2.9044	5.7042	2.5133		4.3506	4.3293
H11	2.1817	3.4378	1.0902	3.8777	2.1613	3.4315	5.7042	2.9044	2.5133	4.3506		4.3293
H12	3.9098	3.4391	3.4391	2.1742	2.1742	1.0892	2.9125	2.9125	5.0019	4.3293	4.3293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.388	C1	C2	H10	121.380
C1	C3	C5	118.388	C1	C3	H11	121.380
C2	C1	C3	120.729	C2	C1	H9	119.636
C2	C4	C6	122.737	C2	C4	Cl7	118.948
C3	C1	H9	119.636	C3	C5	C6	122.737
C3	C5	Cl8	118.948	C4	C2	H10	120.231
C4	C6	C5	117.020	C4	C6	H12	121.490
C5	C3	H11	120.231	C5	C6	H12	121.490
C6	C4	Cl7	118.315	C6	C5	Cl8	118.315

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

using model chemistry: PBEPBEultrafine/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	-0.183
2	C	-0.163
3	C	-0.163
4	C	-0.281
5	C	-0.281
6	C	-0.129
7	Cl	0.128
8	Cl	0.128
9	H	0.224
10	H	0.234
11	H	0.234
12	H	0.253

<r²>	445.122
(<r²>)^1/2	21.098

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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