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	hartrees
Energy at 0K	-1151.011552
Energy at 298.15K	-1151.015696
HF Energy	-1151.011552
Nuclear repulsion energy	450.086352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3106	0.00
2	A_g	1643	1578	0.00
3	A_g	1201	1153	0.00
4	A_g	1127	1082	0.00
5	A_g	769	738	0.00
6	A_g	335	321	0.00
7	A_u	960	922	0.00
8	A_u	416	399	0.00
9	B_1g	830	797	0.00
10	B_1u	3220	3092	0.69
11	B_1u	1519	1458	121.98
12	B_1u	1118	1073	102.85
13	B_1u	1034	992	51.98
14	B_1u	557	535	35.40
15	B_2g	910	874	0.00
16	B_2g	595	571	0.00
17	B_2g	293	281	0.00
18	B_2u	3234	3104	0.27
19	B_2u	1435	1378	5.74
20	B_2u	1338	1285	0.18
21	B_2u	1131	1086	7.42
22	B_2u	223	214	0.90
23	B_3g	3222	3093	0.00
24	B_3g	1638	1572	0.00
25	B_3g	1318	1266	0.00
26	B_3g	642	616	0.00
27	B_3g	359	344	0.00
28	B_3u	826	793	52.49
29	B_3u	487	468	21.66
30	B_3u	102	98	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.376
C2	0.000	-1.376
C3	1.206	0.693
C4	-1.206	0.693
C5	-1.206	-0.693
C6	1.206	-0.693
Cl7	0.000	3.120
Cl8	0.000	-3.120
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		2.7523	1.3859	1.3859	2.3952	2.3952	1.7436	4.4959	2.1446	2.1446	3.3801	3.3801
C2	2.7523		2.3952	2.3952	1.3859	1.3859	4.4959	1.7436	3.3801	3.3801	2.1446	2.1446
C3	1.3859	2.3952		2.4118	2.7820	1.3865	2.7096	3.9992	1.0825	3.3905	3.8645	2.1472
C4	1.3859	2.3952	2.4118		1.3865	2.7820	2.7096	3.9992	3.3905	1.0825	2.1472	3.8645
C5	2.3952	1.3859	2.7820	1.3865		2.4118	3.9992	2.7096	3.8645	2.1472	1.0825	3.3905
C6	2.3952	1.3859	1.3865	2.7820	2.4118		3.9992	2.7096	2.1472	3.8645	3.3905	1.0825
Cl7	1.7436	4.4959	2.7096	2.7096	3.9992	3.9992		6.2395	2.8485	2.8485	4.8568	4.8568
Cl8	4.4959	1.7436	3.9992	3.9992	2.7096	2.7096	6.2395		4.8568	4.8568	2.8485	2.8485
H9	2.1446	3.3801	1.0825	3.3905	3.8645	2.1472	2.8485	4.8568		4.2805	4.9470	2.4801
H10	2.1446	3.3801	3.3905	1.0825	2.1472	3.8645	2.8485	4.8568	4.2805		2.4801	4.9470
H11	3.3801	2.1446	3.8645	2.1472	1.0825	3.3905	4.8568	2.8485	4.9470	2.4801		4.2805
H12	3.3801	2.1446	2.1472	3.8645	3.3905	1.0825	4.8568	2.8485	2.4801	4.9470	4.2805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.523	C1	C3	H9	120.140
C1	C4	C5	119.523	C1	C4	H10	120.140
C2	C5	C4	119.523	C2	C5	H11	120.140
C2	C6	C3	119.523	C2	C6	H12	120.140
C3	C1	C4	120.955	C3	C1	Cl7	119.523
C3	C6	H12	120.337	C4	C1	Cl7	119.523
C4	C5	H11	120.337	C5	C2	C6	120.955
C5	C2	Cl8	119.523	C5	C4	H10	120.337
C6	C2	Cl8	119.523	C6	C3	H9	120.337

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

using model chemistry: HSEh1PBE/TZVP

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	-0.096
2	C	-0.096
3	C	-0.058
4	C	-0.058
5	C	-0.058
6	C	-0.058
7	Cl	-0.083
8	Cl	-0.083
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147

<r²>	462.152
(<r²>)^1/2	21.498

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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