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	hartrees
Energy at 0K	-1151.442391
Energy at 298.15K	-1151.446675
HF Energy	-1151.442391
Nuclear repulsion energy	454.459678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3076	2.23
2	A₁	3219	3075	0.02
3	A₁	3195	3052	2.63
4	A₁	1657	1583	24.33
5	A₁	1463	1398	15.85
6	A₁	1160	1108	22.21
7	A₁	1115	1065	11.76
8	A₁	1019	973	5.01
9	A₁	680	650	1.85
10	A₁	408	390	2.91
11	A₁	192	183	0.37
12	A₂	934	892	0.00
13	A₂	556	531	0.00
14	A₂	204	195	0.00
15	B₁	1018	973	0.20
16	B₁	920	879	15.05
17	B₁	810	774	37.16
18	B₁	706	674	21.45
19	B₁	450	429	4.48
20	B₁	163	156	0.11
21	B₂	3214	3070	0.02
22	B₂	1660	1586	73.51
23	B₂	1515	1447	73.45
24	B₂	1336	1276	0.96
25	B₂	1290	1232	2.66
26	B₂	1191	1137	0.52
27	B₂	1118	1068	21.38
28	B₂	805	768	82.90
29	B₂	436	416	3.80
30	B₂	367	350	0.21

Atom	y (Å)	z (Å)
C1	0.000	2.066
C2	1.206	1.382
C3	-1.206	1.382
C4	1.189	-0.003
C5	-1.189	-0.003
C6	0.000	-0.714
Cl7	2.689	-0.877
Cl8	-2.689	-0.877
H9	0.000	3.147
H10	2.149	1.909
H11	-2.149	1.909
H12	0.000	-1.794

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3865	1.3865	2.3862	2.3862	2.7799	3.9869	3.9869	1.0811	2.1546	2.1546	3.8595
C2	1.3865		2.4124	1.3854	2.7668	2.4185	2.7028	4.5034	2.1376	1.0798	3.3962	3.3971
C3	1.3865	2.4124		2.7668	1.3854	2.4185	4.5034	2.7028	2.1376	3.3962	1.0798	3.3971
C4	2.3862	1.3854	2.7668		2.3777	1.3852	1.7366	3.9755	3.3670	2.1394	3.8466	2.1492
C5	2.3862	2.7668	1.3854	2.3777		1.3852	3.9755	1.7366	3.3670	3.8466	2.1394	2.1492
C6	2.7799	2.4185	2.4185	1.3852	1.3852		2.6942	2.6942	3.8610	3.3907	3.3907	1.0795
Cl7	3.9869	2.7028	4.5034	1.7366	3.9755	2.6942		5.3785	4.8403	2.8382	5.5831	2.8410
Cl8	3.9869	4.5034	2.7028	3.9755	1.7366	2.6942	5.3785		4.8403	5.5831	2.8382	2.8410
H9	1.0811	2.1376	2.1376	3.3670	3.3670	3.8610	4.8403	4.8403		2.4801	2.4801	4.9405
H10	2.1546	1.0798	3.3962	2.1394	3.8466	3.3907	2.8382	5.5831	2.4801		4.2978	4.2808
H11	2.1546	3.3962	1.0798	3.8466	2.1394	3.3907	5.5831	2.8382	2.4801	4.2978		4.2808
H12	3.8595	3.3971	3.3971	2.1492	2.1492	1.0795	2.8410	2.8410	4.9405	4.2808	4.2808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.831	C1	C2	H10	121.263
C1	C3	C5	118.831	C1	C3	H11	121.263
C2	C1	C3	120.906	C2	C1	H9	119.547
C2	C4	C6	121.596	C2	C4	Cl7	119.516
C3	C1	H9	119.547	C3	C5	C6	121.596
C3	C5	Cl8	119.516	C4	C2	H10	119.906
C4	C6	C5	118.242	C4	C6	H12	120.879
C5	C3	H11	119.906	C5	C6	H12	120.879
C6	C4	Cl7	118.888	C6	C5	Cl8	118.888

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.079
2	C	-0.116
3	C	-0.116
4	C	0.026
5	C	0.026
6	C	-0.110
7	Cl	-0.086
8	Cl	-0.086
9	H	0.114
10	H	0.134
11	H	0.134
12	H	0.158

<r²>	424.861
(<r²>)^1/2	20.612

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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