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	hartrees
Energy at 0K	-64.480225
Energy at 298.15K	-64.484806
HF Energy	-64.480225
Nuclear repulsion energy	161.203204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3450	3110	0.63
2	A₁	3442	3103	12.24
3	A₁	3400	3065	10.77
4	A₁	1769	1595	23.33
5	A₁	1563	1409	18.74
6	A₁	1222	1102	10.60
7	A₁	1167	1052	29.29
8	A₁	1081	974	7.73
9	A₁	712	642	2.56
10	A₁	410	369	4.53
11	A₁	200	180	1.04
12	A₂	1072	966	0.00
13	A₂	599	540	0.00
14	A₂	226	204	0.00
15	B₁	1145	1032	0.11
16	B₁	1052	949	12.58
17	B₁	926	834	57.44
18	B₁	751	677	41.83
19	B₁	490	441	9.35
20	B₁	184	166	0.08
21	B₂	3434	3096	4.18
22	B₂	1769	1595	81.16
23	B₂	1620	1460	68.82
24	B₂	1441	1299	2.32
25	B₂	1345	1213	0.04
26	B₂	1283	1157	0.00
27	B₂	1191	1074	20.77
28	B₂	811	731	101.20
29	B₂	449	405	6.15
30	B₂	377	340	0.42

Atom	y (Å)	z (Å)
C1	0.000	2.107
C2	1.225	1.411
C3	-1.225	1.411
C4	1.199	0.008
C5	-1.199	0.008
C6	0.000	-0.723
Cl7	2.761	-0.900
Cl8	-2.761	-0.900
H9	0.000	3.183
H10	2.161	1.938
H11	-2.161	1.938
H12	0.000	-1.795

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4087	1.4087	2.4174	2.4174	2.8298	4.0818	4.0818	1.0763	2.1672	2.1672	3.9023
C2	1.4087		2.4497	1.4037	2.8006	2.4606	2.7747	4.6070	2.1541	1.0738	3.4262	3.4325
C3	1.4087	2.4497		2.8006	1.4037	2.4606	4.6070	2.7747	2.1541	3.4262	1.0738	3.4325
C4	2.4174	1.4037	2.8006		2.3974	1.4038	1.8064	4.0620	3.3942	2.1567	3.8743	2.1651
C5	2.4174	2.8006	1.4037	2.3974		1.4038	4.0620	1.8064	3.3942	3.8743	2.1567	2.1651
C6	2.8298	2.4606	2.4606	1.4038	1.4038		2.7663	2.7663	3.9061	3.4276	3.4276	1.0725
Cl7	4.0818	2.7747	4.6070	1.8064	4.0620	2.7663		5.5212	4.9286	2.9005	5.6807	2.9023
Cl8	4.0818	4.6070	2.7747	4.0620	1.8064	2.7663	5.5212		4.9286	5.6807	2.9005	2.9023
H9	1.0763	2.1541	2.1541	3.3942	3.3942	3.9061	4.9286	4.9286		2.4937	2.4937	4.9785
H10	2.1672	1.0738	3.4262	2.1567	3.8743	3.4276	2.9005	5.6807	2.4937		4.3212	4.3134
H11	2.1672	3.4262	1.0738	3.8743	2.1567	3.4276	5.6807	2.9005	2.4937	4.3212		4.3134
H12	3.9023	3.4325	3.4325	2.1651	2.1651	1.0725	2.9023	2.9023	4.9785	4.3134	4.3134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.530	C1	C2	H10	121.025
C1	C3	C5	118.530	C1	C3	H11	121.025
C2	C1	C3	120.804	C2	C1	H9	119.598
C2	C4	C6	122.429	C2	C4	Cl7	119.087
C3	C1	H9	119.598	C3	C5	C6	122.429
C3	C5	Cl8	119.087	C4	C2	H10	120.445
C4	C6	C5	117.278	C4	C6	H12	121.361
C5	C3	H11	120.445	C5	C6	H12	121.361
C6	C4	Cl7	118.483	C6	C5	Cl8	118.483

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

using model chemistry: HF/CEP-31G

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	-0.386
2	C	0.047
3	C	0.047
4	C	-0.633
5	C	-0.633
6	C	0.314
7	Cl	0.037
8	Cl	0.037
9	H	0.263
10	H	0.293
11	H	0.293
12	H	0.322

<r²>	245.522
(<r²>)^1/2	15.669

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

using model chemistry: HF/CEP-31G

States and conformations

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