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	hartrees
Energy at 0K	-1151.152090
Energy at 298.15K	-1151.156370
HF Energy	-1150.671187
Nuclear repulsion energy	453.570700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3104	0.85
2	A₁	3240	3097	1.48
3	A₁	3208	3067	4.31
4	A₁	1622	1550	25.44
5	A₁	1448	1384	13.08
6	A₁	1145	1095	20.05
7	A₁	1103	1054	15.96
8	A₁	1021	976	2.77
9	A₁	678	648	1.83
10	A₁	403	385	2.97
11	A₁	197	188	0.36
12	A₂	925	885	0.00
13	A₂	555	531	0.00
14	A₂	206	197	0.00
15	B₁	1001	957	0.17
16	B₁	912	872	14.32
17	B₁	804	769	36.87
18	B₁	702	671	17.02
19	B₁	450	431	3.93
20	B₁	170	162	0.07
21	B₂	3235	3092	0.42
22	B₂	1623	1551	73.15
23	B₂	1503	1437	67.18
24	B₂	1358	1298	0.30
25	B₂	1303	1246	3.42
26	B₂	1197	1144	0.49
27	B₂	1107	1058	23.39
28	B₂	796	761	79.47
29	B₂	434	415	4.00
30	B₂	368	352	0.31

Atom	y (Å)	z (Å)
C1	0.000	2.069
C2	1.208	1.385
C3	-1.208	1.385
C4	1.191	-0.003
C5	-1.191	-0.003
C6	0.000	-0.714
Cl7	2.696	-0.879
Cl8	-2.696	-0.879
H9	0.000	3.148
H10	2.147	1.913
H11	-2.147	1.913
H12	0.000	-1.790

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3887	1.3887	2.3898	2.3898	2.7834	3.9956	3.9956	1.0789	2.1529	2.1529	3.8598
C2	1.3887		2.4165	1.3874	2.7715	2.4218	2.7094	4.5135	2.1376	1.0771	3.3967	3.3973
C3	1.3887	2.4165		2.7715	1.3874	2.4218	4.5135	2.7094	2.1376	3.3967	1.0771	3.3973
C4	2.3898	1.3874	2.7715		2.3820	1.3874	1.7421	3.9850	3.3683	2.1406	3.8485	2.1483
C5	2.3898	2.7715	1.3874	2.3820		1.3874	3.9850	1.7421	3.3683	3.8485	2.1406	2.1483
C6	2.7834	2.4218	2.4218	1.3874	1.3874		2.7013	2.7013	3.8622	3.3926	3.3926	1.0764
Cl7	3.9956	2.7094	4.5135	1.7421	3.9850	2.7013		5.3925	4.8468	2.8455	5.5906	2.8460
Cl8	3.9956	4.5135	2.7094	3.9850	1.7421	2.7013	5.3925		4.8468	5.5906	2.8455	2.8460
H9	1.0789	2.1376	2.1376	3.3683	3.3683	3.8622	4.8468	4.8468		2.4773	2.4773	4.9386
H10	2.1529	1.0771	3.3967	2.1406	3.8485	3.3926	2.8455	5.5906	2.4773		4.2944	4.2806
H11	2.1529	3.3967	1.0771	3.8485	2.1406	3.3926	5.5906	2.8455	2.4773	4.2944		4.2806
H12	3.8598	3.3973	3.3973	2.1483	2.1483	1.0764	2.8460	2.8460	4.9386	4.2806	4.2806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.822	C1	C2	H10	121.121
C1	C3	C5	118.822	C1	C3	H11	121.121
C2	C1	C3	120.931	C2	C1	H9	119.535
C2	C4	C6	121.568	C2	C4	Cl7	119.511
C3	C1	H9	119.535	C3	C5	C6	121.568
C3	C5	Cl8	119.511	C4	C2	H10	120.057
C4	C6	C5	118.289	C4	C6	H12	120.855
C5	C3	H11	120.057	C5	C6	H12	120.855
C6	C4	Cl7	118.921	C6	C5	Cl8	118.921

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H4Cl2 (1,3-dichlorobenzene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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