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	hartrees
Energy at 0K	-1151.595854
Energy at 298.15K	-1151.600079
HF Energy	-1151.595854
Nuclear repulsion energy	449.069650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3104	0.00
2	A_g	1617	1563	0.00
3	A_g	1199	1159	0.00
4	A_g	1103	1067	0.00
5	A_g	756	731	0.00
6	A_g	329	318	0.00
7	A_u	985	952	0.00
8	A_u	424	410	0.00
9	B_1g	836	808	0.00
10	B_1u	3196	3090	1.32
11	B_1u	1512	1462	100.57
12	B_1u	1103	1066	105.46
13	B_1u	1033	999	49.09
14	B_1u	542	524	37.04
15	B_2g	974	941	0.00
16	B_2g	719	696	0.00
17	B_2g	297	287	0.00
18	B_2u	3209	3102	1.61
19	B_2u	1425	1377	6.47
20	B_2u	1306	1262	0.16
21	B_2u	1127	1089	5.93
22	B_2u	219	212	0.92
23	B_3g	3197	3091	0.00
24	B_3g	1613	1559	0.00
25	B_3g	1324	1280	0.00
26	B_3g	643	622	0.00
27	B_3g	354	343	0.00
28	B_3u	848	820	52.00
29	B_3u	500	483	16.84
30	B_3u	102	98	0.51

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.208	0.694
C4	-1.208	0.694
C5	-1.208	-0.694
C6	1.208	-0.694
Cl7	0.000	3.129
Cl8	0.000	-3.129
H9	2.140	1.240
H10	-2.140	1.240
H11	-2.140	-1.240
H12	2.140	-1.240

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7571	1.3881	1.3881	2.3992	2.3992	1.7504	4.5074	2.1445	2.1445	3.3817	3.3817
C2	2.7571		2.3992	2.3992	1.3881	1.3881	4.5074	1.7504	3.3817	3.3817	2.1445	2.1445
C3	1.3881	2.3992		2.4157	2.7865	1.3890	2.7176	4.0096	1.0800	3.3920	3.8665	2.1473
C4	1.3881	2.3992	2.4157		1.3890	2.7865	2.7176	4.0096	3.3920	1.0800	2.1473	3.8665
C5	2.3992	1.3881	2.7865	1.3890		2.4157	4.0096	2.7176	3.8665	2.1473	1.0800	3.3920
C6	2.3992	1.3881	1.3890	2.7865	2.4157		4.0096	2.7176	2.1473	3.8665	3.3920	1.0800
Cl7	1.7504	4.5074	2.7176	2.7176	4.0096	4.0096		6.2578	2.8544	2.8544	4.8648	4.8648
Cl8	4.5074	1.7504	4.0096	4.0096	2.7176	2.7176	6.2578		4.8648	4.8648	2.8544	2.8544
H9	2.1445	3.3817	1.0800	3.3920	3.8665	2.1473	2.8544	4.8648		4.2800	4.9465	2.4799
H10	2.1445	3.3817	3.3920	1.0800	2.1473	3.8665	2.8544	4.8648	4.2800		2.4799	4.9465
H11	3.3817	2.1445	3.8665	2.1473	1.0800	3.3920	4.8648	2.8544	4.9465	2.4799		4.2800
H12	3.3817	2.1445	2.1473	3.8665	3.3920	1.0800	4.8648	2.8544	2.4799	4.9465	4.2800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.524	C1	C3	H9	120.141
C1	C4	C5	119.524	C1	C4	H10	120.141
C2	C5	C4	119.524	C2	C5	H11	120.141
C2	C6	C3	119.524	C2	C6	H12	120.141
C3	C1	C4	120.951	C3	C1	Cl7	119.524
C3	C6	H12	120.334	C4	C1	Cl7	119.524
C4	C5	H11	120.334	C5	C2	C6	120.951
C5	C2	Cl8	119.524	C5	C4	H10	120.334
C6	C2	Cl8	119.524	C6	C3	H9	120.334

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

using model chemistry: B3LYPultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.066
2	C	0.066
3	C	-0.102
4	C	-0.102
5	C	-0.102
6	C	-0.102
7	Cl	-0.118
8	Cl	-0.118
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128

<r²>	464.504
(<r²>)^1/2	21.552

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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