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	hartrees
Energy at 0K	-1149.916526
Energy at 298.15K	-1149.920848
HF Energy	-1148.531800
Nuclear repulsion energy	451.141271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3276	3085	0.00
2	A_g	1668	1571	0.00
3	A_g	1220	1149	0.00
4	A_g	1152	1085	0.00
5	A_g	773	728	0.00
6	A_g	338	318	0.00
7	A_u	981	923	0.00
8	A_u	431	406	0.00
9	B_1g	863	813	0.00
10	B_1u	3260	3069	0.70
11	B_1u	1541	1451	101.71
12	B_1u	1147	1080	86.71
13	B_1u	1034	974	44.99
14	B_1u	572	539	22.56
15	B_2g	981	924	0.00
16	B_2g	735	693	0.00
17	B_2g	309	291	0.00
18	B_2u	3275	3083	0.37
19	B_2u	1446	1361	8.11
20	B_2u	1277	1203	0.12
21	B_2u	1141	1074	3.93
22	B_2u	226	213	1.14
23	B_3g	3261	3070	0.00
24	B_3g	1659	1562	0.00
25	B_3g	1333	1255	0.00
26	B_3g	642	604	0.00
27	B_3g	362	341	0.00
28	B_3u	863	813	45.90
29	B_3u	511	481	12.23
30	B_3u	106	100	0.66

Atom	y (Å)	z (Å)
C1	0.000	1.377
C2	0.000	-1.377
C3	1.207	0.694
C4	-1.207	0.694
C5	-1.207	-0.694
C6	1.207	-0.694
Cl7	0.000	3.108
Cl8	0.000	-3.108
H9	2.138	1.242
H10	-2.138	1.242
H11	-2.138	-1.242
H12	2.138	-1.242

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7541	1.3869	1.3869	2.3970	2.3970	1.7306	4.4847	2.1425	2.1425	3.3808	3.3808
C2	2.7541		2.3970	2.3970	1.3869	1.3869	4.4847	1.7306	3.3808	3.3808	2.1425	2.1425
C3	1.3869	2.3970		2.4139	2.7844	1.3878	2.6987	3.9885	1.0804	3.3898	3.8648	2.1480
C4	1.3869	2.3970	2.4139		1.3878	2.7844	2.6987	3.9885	3.3898	1.0804	2.1480	3.8648
C5	2.3970	1.3869	2.7844	1.3878		2.4139	3.9885	2.6987	3.8648	2.1480	1.0804	3.3898
C6	2.3970	1.3869	1.3878	2.7844	2.4139		3.9885	2.6987	2.1480	3.8648	3.3898	1.0804
Cl7	1.7306	4.4847	2.6987	2.6987	3.9885	3.9885		6.2152	2.8379	2.8379	4.8465	4.8465
Cl8	4.4847	1.7306	3.9885	3.9885	2.6987	2.6987	6.2152		4.8465	4.8465	2.8379	2.8379
H9	2.1425	3.3808	1.0804	3.3898	3.8648	2.1480	2.8379	4.8465		4.2765	4.9452	2.4833
H10	2.1425	3.3808	3.3898	1.0804	2.1480	3.8648	2.8379	4.8465	4.2765		2.4833	4.9452
H11	3.3808	2.1425	3.8648	2.1480	1.0804	3.3898	4.8465	2.8379	4.9452	2.4833		4.2765
H12	3.3808	2.1425	2.1480	3.8648	3.3898	1.0804	4.8465	2.8379	2.4833	4.9452	4.2765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.510	C1	C3	H9	120.028
C1	C4	C5	119.510	C1	C4	H10	120.028
C2	C5	C4	119.510	C2	C5	H11	120.028
C2	C6	C3	119.510	C2	C6	H12	120.028
C3	C1	C4	120.981	C3	C1	Cl7	119.510
C3	C6	H12	120.463	C4	C1	Cl7	119.510
C4	C5	H11	120.463	C5	C2	C6	120.981
C5	C2	Cl8	119.510	C5	C4	H10	120.463
C6	C2	Cl8	119.510	C6	C3	H9	120.463

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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 (1,4-dichlorobenzene)

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)