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	hartrees
Energy at 0K	-1150.988818
Energy at 298.15K	-1150.993030
HF Energy	-1150.988818
Nuclear repulsion energy	450.144067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3106	0.00
2	A_g	1652	1586	0.00
3	A_g	1204	1155	0.00
4	A_g	1130	1084	0.00
5	A_g	767	736	0.00
6	A_g	335	322	0.00
7	A_u	964	925	0.00
8	A_u	422	405	0.00
9	B_1g	825	792	0.00
10	B_1u	3221	3091	2.63
11	B_1u	1524	1463	121.45
12	B_1u	1121	1076	108.52
13	B_1u	1030	989	60.98
14	B_1u	560	537	36.40
15	B_2g	954	916	0.00
16	B_2g	705	677	0.00
17	B_2g	298	286	0.00
18	B_2u	3235	3105	4.10
19	B_2u	1442	1383	6.73
20	B_2u	1343	1289	0.05
21	B_2u	1133	1088	5.06
22	B_2u	224	215	0.55
23	B_3g	3223	3092	0.00
24	B_3g	1644	1578	0.00
25	B_3g	1322	1269	0.00
26	B_3g	641	615	0.00
27	B_3g	361	346	0.00
28	B_3u	826	793	58.05
29	B_3u	497	477	28.85
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	3.117
Cl8	0.000	-3.117
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		2.7576	1.3881	1.3881	2.3989	2.3989	1.7381	4.4957	2.1471	2.1471	3.3848	3.3848
C2	2.7576		2.3989	2.3989	1.3881	1.3881	4.4957	1.7381	3.3848	3.3848	2.1471	2.1471
C3	1.3881	2.3989		2.4149	2.7854	1.3880	2.7071	3.9976	1.0837	3.3946	3.8690	2.1496
C4	1.3881	2.3989	2.4149		1.3880	2.7854	2.7071	3.9976	3.3946	1.0837	2.1496	3.8690
C5	2.3989	1.3881	2.7854	1.3880		2.4149	3.9976	2.7071	3.8690	2.1496	1.0837	3.3946
C6	2.3989	1.3881	1.3880	2.7854	2.4149		3.9976	2.7071	2.1496	3.8690	3.3946	1.0837
Cl7	1.7381	4.4957	2.7071	2.7071	3.9976	3.9976		6.2338	2.8476	2.8476	4.8566	4.8566
Cl8	4.4957	1.7381	3.9976	3.9976	2.7071	2.7071	6.2338		4.8566	4.8566	2.8476	2.8476
H9	2.1471	3.3848	1.0837	3.3946	3.8690	2.1496	2.8476	4.8566		4.2854	4.9528	2.4829
H10	2.1471	3.3848	3.3946	1.0837	2.1496	3.8690	2.8476	4.8566	4.2854		2.4829	4.9528
H11	3.3848	2.1471	3.8690	2.1496	1.0837	3.3946	4.8566	2.8476	4.9528	2.4829		4.2854
H12	3.3848	2.1471	2.1496	3.8690	3.3946	1.0837	4.8566	2.8476	2.4829	4.9528	4.2854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.560	C1	C3	H9	120.099
C1	C4	C5	119.560	C1	C4	H10	120.099
C2	C5	C4	119.560	C2	C5	H11	120.099
C2	C6	C3	119.560	C2	C6	H12	120.099
C3	C1	C4	120.880	C3	C1	Cl7	119.560
C3	C6	H12	120.341	C4	C1	Cl7	119.560
C4	C5	H11	120.341	C5	C2	C6	120.880
C5	C2	Cl8	119.560	C5	C4	H10	120.341
C6	C2	Cl8	119.560	C6	C3	H9	120.341

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

using model chemistry: HSEh1PBE/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	-0.185
2	C	-0.185
3	C	-0.121
4	C	-0.121
5	C	-0.121
6	C	-0.121
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>	462.019
(<r²>)^1/2	21.495

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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