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	hartrees
Energy at 0K	-1150.933401
Energy at 298.15K	-1150.937615
HF Energy	-1150.933401
Nuclear repulsion energy	450.237355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3104	0.00
2	A_g	1656	1587	0.00
3	A_g	1204	1154	0.00
4	A_g	1132	1085	0.00
5	A_g	767	735	0.00
6	A_g	335	321	0.00
7	A_u	965	925	0.00
8	A_u	421	404	0.00
9	B_1g	826	791	0.00
10	B_1u	3223	3089	2.43
11	B_1u	1525	1462	122.06
12	B_1u	1122	1076	107.01
13	B_1u	1030	987	60.89
14	B_1u	561	538	35.69
15	B_2g	954	915	0.00
16	B_2g	706	677	0.00
17	B_2g	299	286	0.00
18	B_2u	3237	3102	3.56
19	B_2u	1443	1383	6.71
20	B_2u	1345	1289	0.05
21	B_2u	1133	1086	5.13
22	B_2u	224	215	0.55
23	B_3g	3224	3090	0.00
24	B_3g	1647	1579	0.00
25	B_3g	1322	1267	0.00
26	B_3g	640	614	0.00
27	B_3g	360	345	0.00
28	B_3u	827	792	57.93
29	B_3u	497	477	28.92
30	B_3u	103	99	0.38

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.207	0.694
C4	-1.207	0.694
C5	-1.207	-0.694
C6	1.207	-0.694
Cl7	0.000	3.116
Cl8	0.000	-3.116
H9	2.143	1.241
H10	-2.143	1.241
H11	-2.143	-1.241
H12	2.143	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7578	1.3881	1.3881	2.3989	2.3989	1.7371	4.4948	2.1472	2.1472	3.3850	3.3850
C2	2.7578		2.3989	2.3989	1.3881	1.3881	4.4948	1.7371	3.3850	3.3850	2.1472	2.1472
C3	1.3881	2.3989		2.4147	2.7852	1.3880	2.7062	3.9967	1.0839	3.3946	3.8691	2.1497
C4	1.3881	2.3989	2.4147		1.3880	2.7852	2.7062	3.9967	3.3946	1.0839	2.1497	3.8691
C5	2.3989	1.3881	2.7852	1.3880		2.4147	3.9967	2.7062	3.8691	2.1497	1.0839	3.3946
C6	2.3989	1.3881	1.3880	2.7852	2.4147		3.9967	2.7062	2.1497	3.8691	3.3946	1.0839
Cl7	1.7371	4.4948	2.7062	2.7062	3.9967	3.9967		6.2319	2.8470	2.8470	4.8558	4.8558
Cl8	4.4948	1.7371	3.9967	3.9967	2.7062	2.7062	6.2319		4.8558	4.8558	2.8470	2.8470
H9	2.1472	3.3850	1.0839	3.3946	3.8691	2.1497	2.8470	4.8558		4.2857	4.9530	2.4830
H10	2.1472	3.3850	3.3946	1.0839	2.1497	3.8691	2.8470	4.8558	4.2857		2.4830	4.9530
H11	3.3850	2.1472	3.8691	2.1497	1.0839	3.3946	4.8558	2.8470	4.9530	2.4830		4.2857
H12	3.3850	2.1472	2.1497	3.8691	3.3946	1.0839	4.8558	2.8470	2.4830	4.9530	4.2857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.564	C1	C3	H9	120.097
C1	C4	C5	119.564	C1	C4	H10	120.097
C2	C5	C4	119.564	C2	C5	H11	120.097
C2	C6	C3	119.564	C2	C6	H12	120.097
C3	C1	C4	120.871	C3	C1	Cl7	119.564
C3	C6	H12	120.338	C4	C1	Cl7	119.564
C4	C5	H11	120.338	C5	C2	C6	120.871
C5	C2	Cl8	119.564	C5	C4	H10	120.338
C6	C2	Cl8	119.564	C6	C3	H9	120.338

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

using model chemistry: PBE1PBE/6-311G*

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	-0.188
2	C	-0.188
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	Cl	-0.058
8	Cl	-0.058
9	H	0.243
10	H	0.243
11	H	0.243
12	H	0.243

<r²>	461.788
(<r²>)^1/2	21.489

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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