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	hartrees
Energy at 0K	-1145.392298
Energy at 298.15K	-1145.396666
HF Energy	-1145.392298
Nuclear repulsion energy	452.630867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3133	2.12
2	A₁	3260	3129	0.09
3	A₁	3232	3102	2.54
4	A₁	1627	1561	28.27
5	A₁	1466	1407	15.56
6	A₁	1170	1123	20.18
7	A₁	1124	1079	13.85
8	A₁	1045	1003	1.45
9	A₁	701	673	1.79
10	A₁	412	395	3.39
11	A₁	202	194	0.35
12	A₂	953	915	0.00
13	A₂	564	541	0.00
14	A₂	212	203	0.00
15	B₁	1035	993	1.06
16	B₁	944	906	21.84
17	B₁	824	790	42.88
18	B₁	723	694	39.04
19	B₁	458	440	7.08
20	B₁	174	167	0.34
21	B₂	3253	3122	0.00
22	B₂	1631	1566	72.46
23	B₂	1524	1463	66.04
24	B₂	1363	1309	2.55
25	B₂	1329	1276	0.48
26	B₂	1237	1187	0.45
27	B₂	1126	1080	21.96
28	B₂	811	778	77.91
29	B₂	448	430	5.03
30	B₂	377	362	0.50

Atom	y (Å)	z (Å)
C1	0.000	2.076
C2	1.211	1.387
C3	-1.211	1.387
C4	1.196	-0.004
C5	-1.196	-0.004
C6	0.000	-0.716
Cl7	2.701	-0.881
Cl8	-2.701	-0.881
H9	0.000	3.160
H10	2.156	1.916
H11	-2.156	1.916
H12	0.000	-1.798

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3931	1.3931	2.3992	2.3992	2.7912	4.0042	4.0042	1.0840	2.1616	2.1616	3.8733
C2	1.3931		2.4221	1.3916	2.7800	2.4265	2.7133	4.5216	2.1468	1.0828	3.4081	3.4072
C3	1.3931	2.4221		2.7800	1.3916	2.4265	4.5216	2.7133	2.1468	3.4081	1.0828	3.4072
C4	2.3992	1.3916	2.7800		2.3912	1.3911	1.7416	3.9935	3.3824	2.1473	3.8627	2.1553
C5	2.3992	2.7800	1.3916	2.3912		1.3911	3.9935	1.7416	3.3824	3.8627	2.1473	2.1553
C6	2.7912	2.4265	2.4265	1.3911	1.3911		2.7056	2.7056	3.8752	3.4020	3.4020	1.0821
Cl7	4.0042	2.7133	4.5216	1.7416	3.9935	2.7056		5.4011	4.8599	2.8498	5.6042	2.8519
Cl8	4.0042	4.5216	2.7133	3.9935	1.7416	2.7056	5.4011		4.8599	5.6042	2.8498	2.8519
H9	1.0840	2.1468	2.1468	3.3824	3.3824	3.8752	4.8599	4.8599		2.4885	2.4885	4.9573
H10	2.1616	1.0828	3.4081	2.1473	3.8627	3.4020	2.8498	5.6042	2.4885		4.3113	4.2942
H11	2.1616	3.4081	1.0828	3.8627	2.1473	3.4020	5.6042	2.8498	2.4885	4.3113		4.2942
H12	3.8733	3.4072	3.4072	2.1553	2.1553	1.0821	2.8519	2.8519	4.9573	4.2942	4.2942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.983	C1	C2	H10	121.120
C1	C3	C5	118.983	C1	C3	H11	121.120
C2	C1	C3	120.760	C2	C1	H9	119.620
C2	C4	C6	121.380	C2	C4	Cl7	119.579
C3	C1	H9	119.620	C3	C5	C6	121.380
C3	C5	Cl8	119.579	C4	C2	H10	119.897
C4	C6	C5	118.513	C4	C6	H12	120.743
C5	C3	H11	119.897	C5	C6	H12	120.743
C6	C4	Cl7	119.041	C6	C5	Cl8	119.041

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

using model chemistry: PBE1PBE/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	-0.207
2	C	-0.200
3	C	-0.200
4	C	-0.197
5	C	-0.197
6	C	-0.174
7	Cl	0.075
8	Cl	0.075
9	H	0.244
10	H	0.255
11	H	0.255
12	H	0.272

<r²>	427.907
(<r²>)^1/2	20.686

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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